Molecule SMILES: COCC1C2CC(=O)C12
Rotational constants A, B, C (GHz): 2.92497, 1.03442, 0.90009
Dipole moment mu (Debye): 3.291
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1363.3452
Zero-point vibrational energy (Hartree): 0.15795
Internal energy at 0 K (Hartree): -422.999598
Internal energy at 298.15 K (Hartree): -422.990672
Enthalpy at 298.15 K (Hartree): -422.989728
Free energy at 298.15 K (Hartree): -423.034342
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1845.0684777541
Atomization energy at 298.15 K (kcal/mol): -1856.3542271191
Atomization enthalpy at 298.15 K (kcal/mol): -1867.023135137
Atomization free energy at 298.15 K (kcal/mol): -1717.359728601