Molecule SMILES: C(C(=O)N)N=C(CO)N
Rotational constants A, B, C (GHz): 3.12385, 0.94011, 0.79923
Dipole moment mu (Debye): 2.6723
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1432.0227
Zero-point vibrational energy (Hartree): 0.147509
Internal energy at 0 K (Hartree): -472.442495
Internal energy at 298.15 K (Hartree): -472.432719
Enthalpy at 298.15 K (Hartree): -472.431775
Free energy at 298.15 K (Hartree): -472.47776
Heat capacity at 298.15 K (cal/mol K): 35.601
Atomization energy at 0 K (kcal/mol): -1676.835197381
Atomization energy at 298.15 K (kcal/mol): -1686.6971288251
Atomization enthalpy at 298.15 K (kcal/mol): -1696.773040838
Atomization free energy at 298.15 K (kcal/mol): -1555.214540546