Molecule SMILES: COC12C(O)C1OC2C
Rotational constants A, B, C (GHz): 2.15512, 1.48419, 1.30109
Dipole moment mu (Debye): 1.3351
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1109.9576
Zero-point vibrational energy (Hartree): 0.156829
Internal energy at 0 K (Hartree): -460.09834
Internal energy at 298.15 K (Hartree): -460.089069
Enthalpy at 298.15 K (Hartree): -460.088124
Free energy at 298.15 K (Hartree): -460.132184
Heat capacity at 298.15 K (cal/mol K): 34.419
Atomization energy at 0 K (kcal/mol): -1770.3541186691
Atomization energy at 298.15 K (kcal/mol): -1781.42274992
Atomization enthalpy at 298.15 K (kcal/mol): -1792.0910304291
Atomization free energy at 298.15 K (kcal/mol): -1641.824587744