Molecule SMILES: CC1C2CCC2OC1=O
Rotational constants A, B, C (GHz): 2.60668, 1.65732, 1.20361
Dipole moment mu (Debye): 4.2158
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1070.4296
Zero-point vibrational energy (Hartree): 0.160644
Internal energy at 0 K (Hartree): -423.071233
Internal energy at 298.15 K (Hartree): -423.06333
Enthalpy at 298.15 K (Hartree): -423.062386
Free energy at 298.15 K (Hartree): -423.103754
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1890.0200849691
Atomization energy at 298.15 K (kcal/mol): -1901.9477760411
Atomization enthalpy at 298.15 K (kcal/mol): -1912.616684059
Atomization free energy at 298.15 K (kcal/mol): -1760.9163833091