Molecule SMILES: O=CC(=O)C1CC=CC1
Rotational constants A, B, C (GHz): 3.10141, 1.18062, 0.95861
Dipole moment mu (Debye): 1.0962
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1220.0361
Zero-point vibrational energy (Hartree): 0.135144
Internal energy at 0 K (Hartree): -421.856233
Internal energy at 298.15 K (Hartree): -421.847725
Enthalpy at 298.15 K (Hartree): -421.846781
Free energy at 298.15 K (Hartree): -421.890722
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1755.448269883
Atomization energy at 298.15 K (kcal/mol): -1765.2192125221
Atomization enthalpy at 298.15 K (kcal/mol): -1774.7021285301
Atomization free energy at 298.15 K (kcal/mol): -1640.950467707