Molecule SMILES: N=C1OCC2COC12
Rotational constants A, B, C (GHz): 3.56478, 2.27491, 1.61257
Dipole moment mu (Debye): 4.1426
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 789.0956
Zero-point vibrational energy (Hartree): 0.121157
Internal energy at 0 K (Hartree): -399.789203
Internal energy at 298.15 K (Hartree): -399.782756
Enthalpy at 298.15 K (Hartree): -399.781812
Free energy at 298.15 K (Hartree): -399.820257
Heat capacity at 298.15 K (cal/mol K): 23.979
Atomization energy at 0 K (kcal/mol): -1468.630221217
Atomization energy at 298.15 K (kcal/mol): -1477.916099399
Atomization enthalpy at 298.15 K (kcal/mol): -1486.213650906
Atomization free energy at 298.15 K (kcal/mol): -1367.481417998