Molecule SMILES: CC1CC(C1)C(O)C=O
Rotational constants A, B, C (GHz): 4.19091, 0.83273, 0.7411
Dipole moment mu (Debye): 2.4594
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1559.1227
Zero-point vibrational energy (Hartree): 0.180616
Internal energy at 0 K (Hartree): -424.227807
Internal energy at 298.15 K (Hartree): -424.218133
Enthalpy at 298.15 K (Hartree): -424.217189
Free energy at 298.15 K (Hartree): -424.262855
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -1987.9290592211
Atomization energy at 298.15 K (kcal/mol): -2000.5225373421
Atomization enthalpy at 298.15 K (kcal/mol): -2012.3774373701
Atomization free energy at 298.15 K (kcal/mol): -1847.0401110321