Molecule SMILES: OC1C2CC1(O)C1CC21
Rotational constants A, B, C (GHz): 2.60309, 1.74221, 1.47042
Dipole moment mu (Debye): 2.2097
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 970.6939
Zero-point vibrational energy (Hartree): 0.160479
Internal energy at 0 K (Hartree): -422.977351
Internal energy at 298.15 K (Hartree): -422.969807
Enthalpy at 298.15 K (Hartree): -422.968863
Free energy at 298.15 K (Hartree): -423.00862
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1831.1082850311
Atomization energy at 298.15 K (kcal/mol): -1843.2612518341
Atomization enthalpy at 298.15 K (kcal/mol): -1853.930159852
Atomization free energy at 298.15 K (kcal/mol): -1701.218942103