Molecule SMILES: CC1CC1C(O)C1CO1
Rotational constants A, B, C (GHz): 3.57377, 0.95434, 0.84636
Dipole moment mu (Debye): 1.4058
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 1431.3337
Zero-point vibrational energy (Hartree): 0.181351
Internal energy at 0 K (Hartree): -424.188204
Internal energy at 298.15 K (Hartree): -424.17868
Enthalpy at 298.15 K (Hartree): -424.177736
Free energy at 298.15 K (Hartree): -424.223026
Heat capacity at 298.15 K (cal/mol K): 35.464
Atomization energy at 0 K (kcal/mol): -1963.0778202941
Atomization energy at 298.15 K (kcal/mol): -1975.7654247651
Atomization enthalpy at 298.15 K (kcal/mol): -1987.620324793
Atomization free energy at 298.15 K (kcal/mol): -1822.0470550711