Molecule SMILES: CC(C=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.86961, 1.28433, 1.06344
Dipole moment mu (Debye): 2.8683
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1178.929
Zero-point vibrational energy (Hartree): 0.157022
Internal energy at 0 K (Hartree): -422.969171
Internal energy at 298.15 K (Hartree): -422.960281
Enthalpy at 298.15 K (Hartree): -422.959336
Free energy at 298.15 K (Hartree): -423.004304
Heat capacity at 298.15 K (cal/mol K): 32.585
Atomization energy at 0 K (kcal/mol): -1825.9752614111
Atomization energy at 298.15 K (kcal/mol): -1837.2836011
Atomization enthalpy at 298.15 K (kcal/mol): -1847.951881609
Atomization free energy at 298.15 K (kcal/mol): -1698.510613259