Molecule SMILES: OC1C2CC1CC(O)C2
Rotational constants A, B, C (GHz): 2.64634, 1.38702, 1.34698
Dipole moment mu (Debye): 2.4281
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1086.435
Zero-point vibrational energy (Hartree): 0.184676
Internal energy at 0 K (Hartree): -424.217228
Internal energy at 298.15 K (Hartree): -424.209121
Enthalpy at 298.15 K (Hartree): -424.208177
Free energy at 298.15 K (Hartree): -424.249265
Heat capacity at 298.15 K (cal/mol K): 33.114
Atomization energy at 0 K (kcal/mol): -1981.29064151
Atomization energy at 298.15 K (kcal/mol): -1994.867426234
Atomization enthalpy at 298.15 K (kcal/mol): -2006.722326262
Atomization free energy at 298.15 K (kcal/mol): -1838.512263722