Molecule SMILES: CC1CC2C(O)CC12O
Rotational constants A, B, C (GHz): 2.29192, 1.44508, 1.18796
Dipole moment mu (Debye): 1.9635
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1158.3212
Zero-point vibrational energy (Hartree): 0.181164
Internal energy at 0 K (Hartree): -424.199079
Internal energy at 298.15 K (Hartree): -424.189762
Enthalpy at 298.15 K (Hartree): -424.188817
Free energy at 298.15 K (Hartree): -424.232669
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1969.9019806691
Atomization energy at 298.15 K (kcal/mol): -1982.719479503
Atomization enthalpy at 298.15 K (kcal/mol): -1994.573752022
Atomization free energy at 298.15 K (kcal/mol): -1828.098124358