Molecule SMILES: OC12CC(CC1)C2C=O
Rotational constants A, B, C (GHz): 2.42521, 1.62366, 1.35611
Dipole moment mu (Debye): 2.582
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1026.3717
Zero-point vibrational energy (Hartree): 0.159475
Internal energy at 0 K (Hartree): -423.025436
Internal energy at 298.15 K (Hartree): -423.017216
Enthalpy at 298.15 K (Hartree): -423.016271
Free energy at 298.15 K (Hartree): -423.058399
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1861.2820552961
Atomization energy at 298.15 K (kcal/mol): -1873.0108260151
Atomization enthalpy at 298.15 K (kcal/mol): -1883.679106524
Atomization free energy at 298.15 K (kcal/mol): -1732.4557126141