Molecule SMILES: OC1CC(O)C2(CC2)C1
Rotational constants A, B, C (GHz): 2.62284, 1.30931, 0.98766
Dipole moment mu (Debye): 2.5357
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1242.3112
Zero-point vibrational energy (Hartree): 0.182554
Internal energy at 0 K (Hartree): -424.218162
Internal energy at 298.15 K (Hartree): -424.209044
Enthalpy at 298.15 K (Hartree): -424.2081
Free energy at 298.15 K (Hartree): -424.25317
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1981.8767349161
Atomization energy at 298.15 K (kcal/mol): -1994.8191080411
Atomization enthalpy at 298.15 K (kcal/mol): -2006.674008069
Atomization free energy at 298.15 K (kcal/mol): -1840.962686367