Molecule SMILES: CC12CC1(CC2O)C=O
Rotational constants A, B, C (GHz): 2.98727, 1.28953, 1.08464
Dipole moment mu (Debye): 3.442
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1156.7422
Zero-point vibrational energy (Hartree): 0.157252
Internal energy at 0 K (Hartree): -423.015786
Internal energy at 298.15 K (Hartree): -423.006611
Enthalpy at 298.15 K (Hartree): -423.005666
Free energy at 298.15 K (Hartree): -423.049384
Heat capacity at 298.15 K (cal/mol K): 34.254
Atomization energy at 0 K (kcal/mol): -1855.2265934461
Atomization energy at 298.15 K (kcal/mol): -1866.3560930701
Atomization enthalpy at 298.15 K (kcal/mol): -1877.0243735791
Atomization free energy at 298.15 K (kcal/mol): -1726.798718979