Molecule SMILES: CNC12C(O)C1OC2=N
Rotational constants A, B, C (GHz): 2.13008, 1.62788, 1.22217
Dipole moment mu (Debye): 1.5942
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1084.3499
Zero-point vibrational energy (Hartree): 0.135225
Internal energy at 0 K (Hartree): -455.090627
Internal energy at 298.15 K (Hartree): -455.081922
Enthalpy at 298.15 K (Hartree): -455.080977
Free energy at 298.15 K (Hartree): -455.124032
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1604.981651827
Atomization energy at 298.15 K (kcal/mol): -1614.627720175
Atomization enthalpy at 298.15 K (kcal/mol): -1624.1100086741
Atomization free energy at 298.15 K (kcal/mol): -1489.187416057