Molecule SMILES: OC12CC1C1CC2(O)C1
Rotational constants A, B, C (GHz): 2.24309, 2.10301, 1.53663
Dipole moment mu (Debye): 1.9877
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 940.6717
Zero-point vibrational energy (Hartree): 0.159959
Internal energy at 0 K (Hartree): -422.981347
Internal energy at 298.15 K (Hartree): -422.973693
Enthalpy at 298.15 K (Hartree): -422.972749
Free energy at 298.15 K (Hartree): -423.012695
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1833.6158109951
Atomization energy at 298.15 K (kcal/mol): -1845.6997518081
Atomization enthalpy at 298.15 K (kcal/mol): -1856.368659826
Atomization free energy at 298.15 K (kcal/mol): -1703.7760412781