Molecule SMILES: CC1CC=CNC1=O
Rotational constants A, B, C (GHz): 3.07106, 2.18858, 1.33296
Dipole moment mu (Debye): 2.8557
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 910.7283
Zero-point vibrational energy (Hartree): 0.143841
Internal energy at 0 K (Hartree): -363.921144
Internal energy at 298.15 K (Hartree): -363.913649
Enthalpy at 298.15 K (Hartree): -363.912705
Free energy at 298.15 K (Hartree): -363.952802
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1687.7576190351
Atomization energy at 298.15 K (kcal/mol): -1698.1636007821
Atomization enthalpy at 298.15 K (kcal/mol): -1707.647144299
Atomization free energy at 298.15 K (kcal/mol): -1573.8728931521