Molecule SMILES: CC12CC(C1)C2(O)CO
Rotational constants A, B, C (GHz): 2.58409, 1.32601, 1.27967
Dipole moment mu (Debye): 2.3035
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1140.6818
Zero-point vibrational energy (Hartree): 0.181951
Internal energy at 0 K (Hartree): -424.173991
Internal energy at 298.15 K (Hartree): -424.164953
Enthalpy at 298.15 K (Hartree): -424.164009
Free energy at 298.15 K (Hartree): -424.207159
Heat capacity at 298.15 K (cal/mol K): 35.642
Atomization energy at 0 K (kcal/mol): -1954.1590348771
Atomization energy at 298.15 K (kcal/mol): -1967.1516087221
Atomization enthalpy at 298.15 K (kcal/mol): -1979.0065087501
Atomization free energy at 298.15 K (kcal/mol): -1812.0903697681