Molecule SMILES: CCCC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.74441, 0.85232, 0.80153
Dipole moment mu (Debye): 2.9834
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1450.1795
Zero-point vibrational energy (Hartree): 0.175438
Internal energy at 0 K (Hartree): -349.023962
Internal energy at 298.15 K (Hartree): -349.015074
Enthalpy at 298.15 K (Hartree): -349.014129
Free energy at 298.15 K (Hartree): -349.058197
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1900.538390827
Atomization energy at 298.15 K (kcal/mol): -1912.7365382781
Atomization enthalpy at 298.15 K (kcal/mol): -1923.998442301
Atomization free energy at 298.15 K (kcal/mol): -1768.5224198981