Molecule SMILES: CC12CC1OC2(C)C=O
Rotational constants A, B, C (GHz): 2.24853, 1.57482, 1.41686
Dipole moment mu (Debye): 3.4336
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1055.9731
Zero-point vibrational energy (Hartree): 0.155905
Internal energy at 0 K (Hartree): -422.995246
Internal energy at 298.15 K (Hartree): -422.986057
Enthalpy at 298.15 K (Hartree): -422.985113
Free energy at 298.15 K (Hartree): -423.028915
Heat capacity at 298.15 K (cal/mol K): 34.306
Atomization energy at 0 K (kcal/mol): -1842.3375585861
Atomization energy at 298.15 K (kcal/mol): -1853.4582730841
Atomization enthalpy at 298.15 K (kcal/mol): -1864.1271811021
Atomization free energy at 298.15 K (kcal/mol): -1713.954237258