Molecule SMILES: CC1OCC(=C1)C(N)=O
Rotational constants A, B, C (GHz): 3.64049, 1.02933, 0.8477
Dipole moment mu (Debye): 2.1713
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1354.5406
Zero-point vibrational energy (Hartree): 0.146937
Internal energy at 0 K (Hartree): -439.128286
Internal energy at 298.15 K (Hartree): -439.119019
Enthalpy at 298.15 K (Hartree): -439.118075
Free energy at 298.15 K (Hartree): -439.162977
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1777.2171846021
Atomization energy at 298.15 K (kcal/mol): -1787.399773145
Atomization enthalpy at 298.15 K (kcal/mol): -1797.475685158
Atomization free energy at 298.15 K (kcal/mol): -1655.8525514391