Molecule SMILES: CC12CC1(O)C(CO)C2
Rotational constants A, B, C (GHz): 2.58975, 1.19919, 1.03011
Dipole moment mu (Debye): 1.1173
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1268.8261
Zero-point vibrational energy (Hartree): 0.180702
Internal energy at 0 K (Hartree): -424.193344
Internal energy at 298.15 K (Hartree): -424.183577
Enthalpy at 298.15 K (Hartree): -424.182633
Free energy at 298.15 K (Hartree): -424.2276
Heat capacity at 298.15 K (cal/mol K): 36.86
Atomization energy at 0 K (kcal/mol): -1966.3032165541
Atomization energy at 298.15 K (kcal/mol): -1978.8383363381
Atomization enthalpy at 298.15 K (kcal/mol): -1990.6932363661
Atomization free energy at 298.15 K (kcal/mol): -1824.917281237