Molecule SMILES: OC1C2CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 2.65389, 1.69128, 1.38195
Dipole moment mu (Debye): 1.8748
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1002.4534
Zero-point vibrational energy (Hartree): 0.160083
Internal energy at 0 K (Hartree): -422.984
Internal energy at 298.15 K (Hartree): -422.976354
Enthalpy at 298.15 K (Hartree): -422.97541
Free energy at 298.15 K (Hartree): -423.015788
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1835.2805923721
Atomization energy at 298.15 K (kcal/mol): -1847.3695532571
Atomization enthalpy at 298.15 K (kcal/mol): -1858.038461275
Atomization free energy at 298.15 K (kcal/mol): -1705.716926615