Molecule SMILES: [O-]C(=O)CNC(=[NH2+])C#C
Rotational constants A, B, C (GHz): 4.02572, 0.79823, 0.66906
Dipole moment mu (Debye): 7.2641
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1555.3355
Zero-point vibrational energy (Hartree): 0.110371
Internal energy at 0 K (Hartree): -453.950171
Internal energy at 298.15 K (Hartree): -453.940755
Enthalpy at 298.15 K (Hartree): -453.939811
Free energy at 298.15 K (Hartree): -453.985249
Heat capacity at 298.15 K (cal/mol K): 33.537
Atomization energy at 0 K (kcal/mol): -1517.1868676371
Atomization energy at 298.15 K (kcal/mol): -1524.6096715981
Atomization enthalpy at 298.15 K (kcal/mol): -1532.9065955961
Atomization free energy at 298.15 K (kcal/mol): -1415.813416196