Molecule SMILES: OC(C=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.31775, 1.17758, 1.05813
Dipole moment mu (Debye): 2.2419
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1185.9565
Zero-point vibrational energy (Hartree): 0.158807
Internal energy at 0 K (Hartree): -422.982447
Internal energy at 298.15 K (Hartree): -422.974189
Enthalpy at 298.15 K (Hartree): -422.973245
Free energy at 298.15 K (Hartree): -423.015893
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1834.306070895
Atomization energy at 298.15 K (kcal/mol): -1846.010996272
Atomization enthalpy at 298.15 K (kcal/mol): -1856.67990429
Atomization free energy at 298.15 K (kcal/mol): -1705.78281506