Molecule SMILES: OC12C(CC1=O)C2C=O
Rotational constants A, B, C (GHz): 2.42501, 1.30386, 1.16603
Dipole moment mu (Debye): 2.1769
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1101.4771
Zero-point vibrational energy (Hartree): 0.109935
Internal energy at 0 K (Hartree): -457.749683
Internal energy at 298.15 K (Hartree): -457.741244
Enthalpy at 298.15 K (Hartree): -457.7403
Free energy at 298.15 K (Hartree): -457.783062
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1552.2539530841
Atomization energy at 298.15 K (kcal/mol): -1560.2904608471
Atomization enthalpy at 298.15 K (kcal/mol): -1568.587384845
Atomization free energy at 298.15 K (kcal/mol): -1450.174554018