Molecule SMILES: CC12CC(C1)C(O2)C=O
Rotational constants A, B, C (GHz): 3.07729, 1.40389, 1.22925
Dipole moment mu (Debye): 3.3189
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1084.2937
Zero-point vibrational energy (Hartree): 0.158595
Internal energy at 0 K (Hartree): -423.018729
Internal energy at 298.15 K (Hartree): -423.010661
Enthalpy at 298.15 K (Hartree): -423.009717
Free energy at 298.15 K (Hartree): -423.051291
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1857.0733524331
Atomization energy at 298.15 K (kcal/mol): -1868.8975045201
Atomization enthalpy at 298.15 K (kcal/mol): -1879.5664125381
Atomization free energy at 298.15 K (kcal/mol): -1727.9953786421