Molecule SMILES: N=C1OCOC1=N
Rotational constants A, B, C (GHz): 3.82303, 3.66353, 1.89373
Dipole moment mu (Debye): 4.0922
Isotropic polarizability alpha (Bohr^3): 50.67
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 615.5202
Zero-point vibrational energy (Hartree): 0.079912
Internal energy at 0 K (Hartree): -376.586976
Internal energy at 298.15 K (Hartree): -376.581189
Enthalpy at 298.15 K (Hartree): -376.580245
Free energy at 298.15 K (Hartree): -376.616933
Heat capacity at 298.15 K (cal/mol K): 20.369
Atomization energy at 0 K (kcal/mol): -1097.317458192
Atomization energy at 298.15 K (kcal/mol): -1103.46202632
Atomization enthalpy at 298.15 K (kcal/mol): -1109.388221316
Atomization free energy at 298.15 K (kcal/mol): -1024.355731744