Molecule SMILES: CC(C=O)C12CCC1O2
Rotational constants A, B, C (GHz): 2.65799, 1.20097, 1.04973
Dipole moment mu (Debye): 1.928
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1226.6207
Zero-point vibrational energy (Hartree): 0.156841
Internal energy at 0 K (Hartree): -422.999197
Internal energy at 298.15 K (Hartree): -422.990061
Enthalpy at 298.15 K (Hartree): -422.989116
Free energy at 298.15 K (Hartree): -423.034175
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1844.8168466451
Atomization energy at 298.15 K (kcal/mol): -1855.9708191201
Atomization enthalpy at 298.15 K (kcal/mol): -1866.639099629
Atomization free energy at 298.15 K (kcal/mol): -1717.254934598