Molecule SMILES: CC12CC1(COC2)C=O
Rotational constants A, B, C (GHz): 2.65941, 1.55308, 1.18996
Dipole moment mu (Debye): 1.4582
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1077.5971
Zero-point vibrational energy (Hartree): 0.158907
Internal energy at 0 K (Hartree): -423.037115
Internal energy at 298.15 K (Hartree): -423.028691
Enthalpy at 298.15 K (Hartree): -423.027747
Free energy at 298.15 K (Hartree): -423.069733
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1868.610732907
Atomization energy at 298.15 K (kcal/mol): -1880.21149179
Atomization enthalpy at 298.15 K (kcal/mol): -1890.880399808
Atomization free energy at 298.15 K (kcal/mol): -1739.56789962