Molecule SMILES: OC12CC1(OC2)C=O
Rotational constants A, B, C (GHz): 3.18158, 1.99768, 1.5492
Dipole moment mu (Debye): 2.8403
Isotropic polarizability alpha (Bohr^3): 60.81
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 825.4611
Zero-point vibrational energy (Hartree): 0.104892
Internal energy at 0 K (Hartree): -419.633207
Internal energy at 298.15 K (Hartree): -419.625754
Enthalpy at 298.15 K (Hartree): -419.62481
Free energy at 298.15 K (Hartree): -419.664875
Heat capacity at 298.15 K (cal/mol K): 27.292
Atomization energy at 0 K (kcal/mol): -1383.0122657481
Atomization energy at 298.15 K (kcal/mol): -1390.778317132
Atomization enthalpy at 298.15 K (kcal/mol): -1398.482872634
Atomization free energy at 298.15 K (kcal/mol): -1288.986317188