Molecule SMILES: CC12CC(C1)C(=O)C2O
Rotational constants A, B, C (GHz): 2.53223, 1.74631, 1.27729
Dipole moment mu (Debye): 2.3336
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1030.759
Zero-point vibrational energy (Hartree): 0.159453
Internal energy at 0 K (Hartree): -423.037343
Internal energy at 298.15 K (Hartree): -423.029148
Enthalpy at 298.15 K (Hartree): -423.028204
Free energy at 298.15 K (Hartree): -423.069662
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1868.7538049591
Atomization energy at 298.15 K (kcal/mol): -1880.4982634031
Atomization enthalpy at 298.15 K (kcal/mol): -1891.1671714211
Atomization free energy at 298.15 K (kcal/mol): -1739.5233464811