Molecule SMILES: CC12CC1(C)C(O)C2O
Rotational constants A, B, C (GHz): 1.95602, 1.80527, 1.24424
Dipole moment mu (Debye): 1.4864
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1117.8382
Zero-point vibrational energy (Hartree): 0.180823
Internal energy at 0 K (Hartree): -424.204834
Internal energy at 298.15 K (Hartree): -424.19521
Enthalpy at 298.15 K (Hartree): -424.194265
Free energy at 298.15 K (Hartree): -424.238502
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -1973.5132949641
Atomization energy at 298.15 K (kcal/mol): -1986.1381485351
Atomization enthalpy at 298.15 K (kcal/mol): -1997.992421054
Atomization free energy at 298.15 K (kcal/mol): -1831.7583843551