Molecule SMILES: CN=C1NC(=N)OCO1
Rotational constants A, B, C (GHz): 3.81095, 1.19308, 0.9375
Dipole moment mu (Debye): 2.812
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1215.9497
Zero-point vibrational energy (Hartree): 0.125929
Internal energy at 0 K (Hartree): -471.233016
Internal energy at 298.15 K (Hartree): -471.224797
Enthalpy at 298.15 K (Hartree): -471.223853
Free energy at 298.15 K (Hartree): -471.266341
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1545.727859484
Atomization energy at 298.15 K (kcal/mol): -1554.789716953
Atomization enthalpy at 298.15 K (kcal/mol): -1563.679636956
Atomization free energy at 298.15 K (kcal/mol): -1436.260796961