Molecule SMILES: OC12CC1C(=O)C21CC1
Rotational constants A, B, C (GHz): 2.20718, 1.86168, 1.26817
Dipole moment mu (Debye): 2.4518
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1020.3788
Zero-point vibrational energy (Hartree): 0.134976
Internal energy at 0 K (Hartree): -421.797969
Internal energy at 298.15 K (Hartree): -421.789931
Enthalpy at 298.15 K (Hartree): -421.788987
Free energy at 298.15 K (Hartree): -421.830306
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1718.8870855071
Atomization energy at 298.15 K (kcal/mol): -1728.952957376
Atomization enthalpy at 298.15 K (kcal/mol): -1738.435873384
Atomization free energy at 298.15 K (kcal/mol): -1603.038883963