Molecule SMILES: N=C1COC(=N)OCO1
Rotational constants A, B, C (GHz): 3.62899, 1.3556, 1.04371
Dipole moment mu (Debye): 2.7613
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1083.1662
Zero-point vibrational energy (Hartree): 0.114129
Internal energy at 0 K (Hartree): -491.086599
Internal energy at 298.15 K (Hartree): -491.079016
Enthalpy at 298.15 K (Hartree): -491.078072
Free energy at 298.15 K (Hartree): -491.119399
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1466.120812726
Atomization energy at 298.15 K (kcal/mol): -1474.693213175
Atomization enthalpy at 298.15 K (kcal/mol): -1482.990137173
Atomization free energy at 298.15 K (kcal/mol): -1363.061872111