Molecule SMILES: COC1CN=CNC1=O
Rotational constants A, B, C (GHz): 2.42889, 1.618, 1.17602
Dipole moment mu (Debye): 0.7024
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1073.4555
Zero-point vibrational energy (Hartree): 0.137092
Internal energy at 0 K (Hartree): -455.177082
Internal energy at 298.15 K (Hartree): -455.168683
Enthalpy at 298.15 K (Hartree): -455.167739
Free energy at 298.15 K (Hartree): -455.210473
Heat capacity at 298.15 K (cal/mol K): 30.464
Atomization energy at 0 K (kcal/mol): -1659.232942422
Atomization energy at 298.15 K (kcal/mol): -1669.071028524
Atomization enthalpy at 298.15 K (kcal/mol): -1678.553944532
Atomization free energy at 298.15 K (kcal/mol): -1543.429921526