Molecule SMILES: ON=C1C(O)C2OCC12
Rotational constants A, B, C (GHz): 2.89504, 1.45589, 1.14346
Dipole moment mu (Debye): 2.4418
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1060.3951
Zero-point vibrational energy (Hartree): 0.123188
Internal energy at 0 K (Hartree): -474.926055
Internal energy at 298.15 K (Hartree): -474.917853
Enthalpy at 298.15 K (Hartree): -474.916909
Free energy at 298.15 K (Hartree): -474.959065
Heat capacity at 298.15 K (cal/mol K): 30.472
Atomization energy at 0 K (kcal/mol): -1513.9821791741
Atomization energy at 298.15 K (kcal/mol): -1523.055331805
Atomization enthalpy at 298.15 K (kcal/mol): -1531.945251808
Atomization free energy at 298.15 K (kcal/mol): -1404.677641482