Molecule SMILES: CC1(C)C2CC2(O)C1O
Rotational constants A, B, C (GHz): 2.28883, 1.43945, 1.30621
Dipole moment mu (Debye): 2.6287
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1128.012
Zero-point vibrational energy (Hartree): 0.17999
Internal energy at 0 K (Hartree): -424.196664
Internal energy at 298.15 K (Hartree): -424.186991
Enthalpy at 298.15 K (Hartree): -424.186047
Free energy at 298.15 K (Hartree): -424.230086
Heat capacity at 298.15 K (cal/mol K): 37.761
Atomization energy at 0 K (kcal/mol): -1968.3865464341
Atomization energy at 298.15 K (kcal/mol): -1980.9806520641
Atomization enthalpy at 298.15 K (kcal/mol): -1992.835552092
Atomization free energy at 298.15 K (kcal/mol): -1826.477268611