Molecule SMILES: CN=C1OC=C(N)N=C1
Rotational constants A, B, C (GHz): 5.00437, 1.06375, 0.88295
Dipole moment mu (Debye): 2.9357
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.134
Electronic spatial extent r2 (Bohr^2): 1277.0142
Zero-point vibrational energy (Hartree): 0.124457
Internal energy at 0 K (Hartree): -434.078621
Internal energy at 298.15 K (Hartree): -434.070078
Enthalpy at 298.15 K (Hartree): -434.069134
Free energy at 298.15 K (Hartree): -434.112048
Heat capacity at 298.15 K (cal/mol K): 31.227
Atomization energy at 0 K (kcal/mol): -1585.519460192
Atomization energy at 298.15 K (kcal/mol): -1594.378632254
Atomization enthalpy at 298.15 K (kcal/mol): -1603.268552257
Atomization free energy at 298.15 K (kcal/mol): -1476.372427259