Molecule SMILES: CC1(CC1)CC(=O)C=O
Rotational constants A, B, C (GHz): 2.38377, 1.29882, 0.97011
Dipole moment mu (Debye): 1.0975
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0964
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1253.1782
Zero-point vibrational energy (Hartree): 0.156511
Internal energy at 0 K (Hartree): -423.036014
Internal energy at 298.15 K (Hartree): -423.026424
Enthalpy at 298.15 K (Hartree): -423.02548
Free energy at 298.15 K (Hartree): -423.071137
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1867.9198454981
Atomization energy at 298.15 K (kcal/mol): -1878.7889288871
Atomization enthalpy at 298.15 K (kcal/mol): -1889.4578369051
Atomization free energy at 298.15 K (kcal/mol): -1740.4489222561