Molecule SMILES: CC1(CC1CC=O)C=O
Rotational constants A, B, C (GHz): 4.2983, 0.74328, 0.71557
Dipole moment mu (Debye): 0.8045
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1582.5096
Zero-point vibrational energy (Hartree): 0.155655
Internal energy at 0 K (Hartree): -423.038787
Internal energy at 298.15 K (Hartree): -423.028815
Enthalpy at 298.15 K (Hartree): -423.027871
Free energy at 298.15 K (Hartree): -423.074911
Heat capacity at 298.15 K (cal/mol K): 34.869
Atomization energy at 0 K (kcal/mol): -1869.6599279551
Atomization energy at 298.15 K (kcal/mol): -1880.2893029061
Atomization enthalpy at 298.15 K (kcal/mol): -1890.958210924
Atomization free energy at 298.15 K (kcal/mol): -1742.8171412221