Molecule SMILES: N=C1C2C3OC(=N)N1C23
Rotational constants A, B, C (GHz): 2.70933, 2.16326, 1.4993
Dipole moment mu (Debye): 3.791
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 855.7842
Zero-point vibrational energy (Hartree): 0.102905
Internal energy at 0 K (Hartree): -432.825228
Internal energy at 298.15 K (Hartree): -432.818956
Enthalpy at 298.15 K (Hartree): -432.818012
Free energy at 298.15 K (Hartree): -432.855933
Heat capacity at 298.15 K (cal/mol K): 25.138
Atomization energy at 0 K (kcal/mol): -1426.855692069
Atomization energy at 298.15 K (kcal/mol): -1435.362831582
Atomization enthalpy at 298.15 K (kcal/mol): -1443.066759575
Atomization free energy at 298.15 K (kcal/mol): -1329.37154141