Molecule SMILES: CC1C(O)C1C1CC1O
Rotational constants A, B, C (GHz): 2.73734, 1.05028, 0.93184
Dipole moment mu (Debye): 1.335
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1361.7972
Zero-point vibrational energy (Hartree): 0.180767
Internal energy at 0 K (Hartree): -424.184444
Internal energy at 298.15 K (Hartree): -424.174512
Enthalpy at 298.15 K (Hartree): -424.173567
Free energy at 298.15 K (Hartree): -424.219664
Heat capacity at 298.15 K (cal/mol K): 36.997
Atomization energy at 0 K (kcal/mol): -1960.7183864541
Atomization energy at 298.15 K (kcal/mol): -1973.149967253
Atomization enthalpy at 298.15 K (kcal/mol): -1985.004239772
Atomization free energy at 298.15 K (kcal/mol): -1819.9373698131