Molecule SMILES: ON=C1COCC2OC12
Rotational constants A, B, C (GHz): 3.12071, 1.36294, 1.04042
Dipole moment mu (Debye): 0.8509
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1112.4893
Zero-point vibrational energy (Hartree): 0.124679
Internal energy at 0 K (Hartree): -474.954759
Internal energy at 298.15 K (Hartree): -474.947098
Enthalpy at 298.15 K (Hartree): -474.946154
Free energy at 298.15 K (Hartree): -474.987122
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1531.9941975101
Atomization energy at 298.15 K (kcal/mol): -1541.40683251
Atomization enthalpy at 298.15 K (kcal/mol): -1550.296752513
Atomization free energy at 298.15 K (kcal/mol): -1422.283661495