Molecule SMILES: N=C1OCCOCO1
Rotational constants A, B, C (GHz): 3.47577, 2.16734, 1.59401
Dipole moment mu (Debye): 4.1636
Isotropic polarizability alpha (Bohr^3): 58.67
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 804.4485
Zero-point vibrational energy (Hartree): 0.120592
Internal energy at 0 K (Hartree): -436.930975
Internal energy at 298.15 K (Hartree): -436.924097
Enthalpy at 298.15 K (Hartree): -436.923153
Free energy at 298.15 K (Hartree): -436.962476
Heat capacity at 298.15 K (cal/mol K): 25.333
Atomization energy at 0 K (kcal/mol): -1420.917574402
Atomization energy at 298.15 K (kcal/mol): -1429.932368696
Atomization enthalpy at 298.15 K (kcal/mol): -1438.229920203
Atomization free energy at 298.15 K (kcal/mol): -1319.793244034