Molecule SMILES: COC12CC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.62675, 1.74966, 1.3149
Dipole moment mu (Debye): 3.7079
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 992.8653
Zero-point vibrational energy (Hartree): 0.13637
Internal energy at 0 K (Hartree): -458.966639
Internal energy at 298.15 K (Hartree): -458.958976
Enthalpy at 298.15 K (Hartree): -458.958032
Free energy at 298.15 K (Hartree): -458.998816
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1688.0531757741
Atomization energy at 298.15 K (kcal/mol): -1698.3537360091
Atomization enthalpy at 298.15 K (kcal/mol): -1707.8366520171
Atomization free energy at 298.15 K (kcal/mol): -1571.848549118