Molecule SMILES: CC1CC2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.39238, 1.54963, 1.32125
Dipole moment mu (Debye): 3.1013
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1087.2614
Zero-point vibrational energy (Hartree): 0.183757
Internal energy at 0 K (Hartree): -424.21983
Internal energy at 298.15 K (Hartree): -424.211199
Enthalpy at 298.15 K (Hartree): -424.210255
Free energy at 298.15 K (Hartree): -424.252882
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1982.9234199281
Atomization energy at 298.15 K (kcal/mol): -1996.1713899361
Atomization enthalpy at 298.15 K (kcal/mol): -2008.0262899641
Atomization free energy at 298.15 K (kcal/mol): -1840.7819637751