Molecule SMILES: CC12CC(O1)C2(C)C=O
Rotational constants A, B, C (GHz): 2.37499, 1.50102, 1.38776
Dipole moment mu (Debye): 1.8689
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1061.4998
Zero-point vibrational energy (Hartree): 0.156093
Internal energy at 0 K (Hartree): -422.973456
Internal energy at 298.15 K (Hartree): -422.964467
Enthalpy at 298.15 K (Hartree): -422.963522
Free energy at 298.15 K (Hartree): -423.006814
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1828.6641374761
Atomization energy at 298.15 K (kcal/mol): -1839.910353774
Atomization enthalpy at 298.15 K (kcal/mol): -1850.5786342831
Atomization free energy at 298.15 K (kcal/mol): -1700.0856608491