Molecule SMILES: CN=C(C(=O)CO)N
Rotational constants A, B, C (GHz): 3.99997, 1.27328, 0.97818
Dipole moment mu (Debye): 3.9781
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1154.8002
Zero-point vibrational energy (Hartree): 0.128286
Internal energy at 0 K (Hartree): -417.077133
Internal energy at 298.15 K (Hartree): -417.067883
Enthalpy at 298.15 K (Hartree): -417.066939
Free energy at 298.15 K (Hartree): -417.111158
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1500.362096329
Atomization energy at 298.15 K (kcal/mol): -1508.776992019
Atomization enthalpy at 298.15 K (kcal/mol): -1517.667539531
Atomization free energy at 298.15 K (kcal/mol): -1394.084034544