Molecule SMILES: N=C1OCOCC11CO1
Rotational constants A, B, C (GHz): 2.42435, 1.87212, 1.28678
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 979.3834
Zero-point vibrational energy (Hartree): 0.125299
Internal energy at 0 K (Hartree): -474.999872
Internal energy at 298.15 K (Hartree): -474.992317
Enthalpy at 298.15 K (Hartree): -474.991373
Free energy at 298.15 K (Hartree): -475.032232
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1560.303011027
Atomization energy at 298.15 K (kcal/mol): -1569.782161981
Atomization enthalpy at 298.15 K (kcal/mol): -1578.672081984
Atomization free energy at 298.15 K (kcal/mol): -1450.590592485