Molecule SMILES: OC1C2CCC12CC=O
Rotational constants A, B, C (GHz): 2.98312, 1.05652, 0.95534
Dipole moment mu (Debye): 3.8697
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1291.7134
Zero-point vibrational energy (Hartree): 0.157733
Internal energy at 0 K (Hartree): -423.000464
Internal energy at 298.15 K (Hartree): -422.991444
Enthalpy at 298.15 K (Hartree): -422.9905
Free energy at 298.15 K (Hartree): -423.035054
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1845.6119005481
Atomization energy at 298.15 K (kcal/mol): -1856.838664067
Atomization enthalpy at 298.15 K (kcal/mol): -1867.507572085
Atomization free energy at 298.15 K (kcal/mol): -1717.806515009