Molecule SMILES: CCCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.82462, 1.44776, 1.08721
Dipole moment mu (Debye): 2.8792
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1147.8451
Zero-point vibrational energy (Hartree): 0.164154
Internal energy at 0 K (Hartree): -365.053996
Internal energy at 298.15 K (Hartree): -365.045054
Enthalpy at 298.15 K (Hartree): -365.04411
Free energy at 298.15 K (Hartree): -365.08784
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1770.780824789
Atomization energy at 298.15 K (kcal/mol): -1782.0559065011
Atomization enthalpy at 298.15 K (kcal/mol): -1792.725442028
Atomization free energy at 298.15 K (kcal/mol): -1644.8968718081