Molecule SMILES: CCCC1(CN1C)C=O
Rotational constants A, B, C (GHz): 1.87589, 1.31549, 0.89588
Dipole moment mu (Debye): 2.9467
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1404.0763
Zero-point vibrational energy (Hartree): 0.191577
Internal energy at 0 K (Hartree): -404.335137
Internal energy at 298.15 K (Hartree): -404.324728
Enthalpy at 298.15 K (Hartree): -404.323784
Free energy at 298.15 K (Hartree): -404.37067
Heat capacity at 298.15 K (cal/mol K): 37.71
Atomization energy at 0 K (kcal/mol): -2043.008661696
Atomization energy at 298.15 K (kcal/mol): -2056.0294734461
Atomization enthalpy at 298.15 K (kcal/mol): -2068.477369479
Atomization free energy at 298.15 K (kcal/mol): -1895.6864912391