Molecule SMILES: CC1(CC2C(O)C12)C=O
Rotational constants A, B, C (GHz): 3.09964, 1.30945, 1.12244
Dipole moment mu (Debye): 2.4292
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1126.9373
Zero-point vibrational energy (Hartree): 0.157546
Internal energy at 0 K (Hartree): -423.000882
Internal energy at 298.15 K (Hartree): -422.992007
Enthalpy at 298.15 K (Hartree): -422.991063
Free energy at 298.15 K (Hartree): -423.034195
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1845.8741993101
Atomization energy at 298.15 K (kcal/mol): -1857.1919516341
Atomization enthalpy at 298.15 K (kcal/mol): -1867.860859652
Atomization free energy at 298.15 K (kcal/mol): -1717.2674847781