Molecule SMILES: N=C1OCCOC1C=O
Rotational constants A, B, C (GHz): 2.3867, 1.60633, 1.0735
Dipole moment mu (Debye): 3.8605
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1095.6902
Zero-point vibrational energy (Hartree): 0.124006
Internal energy at 0 K (Hartree): -475.025007
Internal energy at 298.15 K (Hartree): -475.016861
Enthalpy at 298.15 K (Hartree): -475.015917
Free energy at 298.15 K (Hartree): -475.058902
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1576.0754497421
Atomization energy at 298.15 K (kcal/mol): -1585.183742877
Atomization enthalpy at 298.15 K (kcal/mol): -1594.07366288
Atomization free energy at 298.15 K (kcal/mol): -1467.326257515