Molecule SMILES: CCC1=CC(CC1)C=O
Rotational constants A, B, C (GHz): 3.62553, 0.83518, 0.7555
Dipole moment mu (Debye): 3.3874
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1573.5598
Zero-point vibrational energy (Hartree): 0.181944
Internal energy at 0 K (Hartree): -387.123989
Internal energy at 298.15 K (Hartree): -387.114444
Enthalpy at 298.15 K (Hartree): -387.1135
Free energy at 298.15 K (Hartree): -387.159518
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -2059.4581826221
Atomization energy at 298.15 K (kcal/mol): -2072.1332369131
Atomization enthalpy at 298.15 K (kcal/mol): -2083.988136941
Atomization free energy at 298.15 K (kcal/mol): -1919.1270899341