Molecule SMILES: C1CC(O1)C12CCC1O2
Rotational constants A, B, C (GHz): 3.81133, 1.14675, 1.07096
Dipole moment mu (Debye): 1.0178
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1194.3975
Zero-point vibrational energy (Hartree): 0.159322
Internal energy at 0 K (Hartree): -422.966778
Internal energy at 298.15 K (Hartree): -422.958734
Enthalpy at 298.15 K (Hartree): -422.95779
Free energy at 298.15 K (Hartree): -423.000172
Heat capacity at 298.15 K (cal/mol K): 30.195
Atomization energy at 0 K (kcal/mol): -1824.473632374
Atomization energy at 298.15 K (kcal/mol): -1836.312844677
Atomization enthalpy at 298.15 K (kcal/mol): -1846.981752695
Atomization free energy at 298.15 K (kcal/mol): -1695.9177460711