Molecule SMILES: O=CC1CC(=O)NC=C1
Rotational constants A, B, C (GHz): 2.78437, 1.28477, 1.02076
Dipole moment mu (Debye): 3.5923
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1150.0506
Zero-point vibrational energy (Hartree): 0.124979
Internal energy at 0 K (Hartree): -437.941495
Internal energy at 298.15 K (Hartree): -437.933411
Enthalpy at 298.15 K (Hartree): -437.932466
Free energy at 298.15 K (Hartree): -437.974944
Heat capacity at 298.15 K (cal/mol K): 29.661
Atomization energy at 0 K (kcal/mol): -1660.346770897
Atomization energy at 298.15 K (kcal/mol): -1669.494597099
Atomization enthalpy at 298.15 K (kcal/mol): -1678.383889593
Atomization free energy at 298.15 K (kcal/mol): -1551.573733328