Molecule SMILES: CC12CC1(O)CC2(C)O
Rotational constants A, B, C (GHz): 2.31717, 1.44714, 1.31747
Dipole moment mu (Debye): 1.2072
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1120.3251
Zero-point vibrational energy (Hartree): 0.179705
Internal energy at 0 K (Hartree): -424.203185
Internal energy at 298.15 K (Hartree): -424.193423
Enthalpy at 298.15 K (Hartree): -424.192478
Free energy at 298.15 K (Hartree): -424.23668
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -1972.4785326231
Atomization energy at 298.15 K (kcal/mol): -1985.016789952
Atomization enthalpy at 298.15 K (kcal/mol): -1996.871062471
Atomization free energy at 298.15 K (kcal/mol): -1830.615062957