Molecule SMILES: CC12CC1(O)CC2CO
Rotational constants A, B, C (GHz): 2.60748, 1.18612, 1.00721
Dipole moment mu (Debye): 0.5427
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1275.2421
Zero-point vibrational energy (Hartree): 0.180797
Internal energy at 0 K (Hartree): -424.192093
Internal energy at 298.15 K (Hartree): -424.182375
Enthalpy at 298.15 K (Hartree): -424.181431
Free energy at 298.15 K (Hartree): -424.226205
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -1965.5182027951
Atomization energy at 298.15 K (kcal/mol): -1978.08407052
Atomization enthalpy at 298.15 K (kcal/mol): -1989.938970548
Atomization free energy at 298.15 K (kcal/mol): -1824.041906182