Molecule SMILES: ON=C1COC1C1CO1
Rotational constants A, B, C (GHz): 3.39653, 1.11121, 0.97579
Dipole moment mu (Debye): 1.2826
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1213.5773
Zero-point vibrational energy (Hartree): 0.122588
Internal energy at 0 K (Hartree): -474.921861
Internal energy at 298.15 K (Hartree): -474.913475
Enthalpy at 298.15 K (Hartree): -474.912531
Free energy at 298.15 K (Hartree): -474.955497
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1511.350406428
Atomization energy at 298.15 K (kcal/mol): -1520.308097403
Atomization enthalpy at 298.15 K (kcal/mol): -1529.198017406
Atomization free energy at 298.15 K (kcal/mol): -1402.43868937