Molecule SMILES: O=CCC12CC1C1OC21
Rotational constants A, B, C (GHz): 3.65336, 1.08655, 0.97485
Dipole moment mu (Debye): 2.8845
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1213.2217
Zero-point vibrational energy (Hartree): 0.133855
Internal energy at 0 K (Hartree): -421.750168
Internal energy at 298.15 K (Hartree): -421.742172
Enthalpy at 298.15 K (Hartree): -421.741228
Free energy at 298.15 K (Hartree): -421.78385
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1688.891527798
Atomization energy at 298.15 K (kcal/mol): -1698.983755045
Atomization enthalpy at 298.15 K (kcal/mol): -1708.466671053
Atomization free energy at 298.15 K (kcal/mol): -1573.887325859