Molecule SMILES: N=C1OCC(CO1)C=O
Rotational constants A, B, C (GHz): 4.74832, 0.97163, 0.84315
Dipole moment mu (Debye): 2.8481
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1293.9994
Zero-point vibrational energy (Hartree): 0.12422
Internal energy at 0 K (Hartree): -475.034577
Internal energy at 298.15 K (Hartree): -475.026232
Enthalpy at 298.15 K (Hartree): -475.025288
Free energy at 298.15 K (Hartree): -475.068946
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1582.0807108721
Atomization energy at 298.15 K (kcal/mol): -1591.064129716
Atomization enthalpy at 298.15 K (kcal/mol): -1599.954049719
Atomization free energy at 298.15 K (kcal/mol): -1473.628957911