Molecule SMILES: CC12CCC(C)(O1)C2=O
Rotational constants A, B, C (GHz): 2.40163, 1.68202, 1.36982
Dipole moment mu (Debye): 2.3282
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1048.2931
Zero-point vibrational energy (Hartree): 0.15778
Internal energy at 0 K (Hartree): -423.040102
Internal energy at 298.15 K (Hartree): -423.031308
Enthalpy at 298.15 K (Hartree): -423.030364
Free energy at 298.15 K (Hartree): -423.073054
Heat capacity at 298.15 K (cal/mol K): 33.37
Atomization energy at 0 K (kcal/mol): -1870.4851022901
Atomization energy at 298.15 K (kcal/mol): -1881.8536828431
Atomization enthalpy at 298.15 K (kcal/mol): -1892.5225908611
Atomization free energy at 298.15 K (kcal/mol): -1741.6518570091