Molecule SMILES: C1OC1C1=CNC=N1
Rotational constants A, B, C (GHz): 6.27202, 1.42995, 1.25676
Dipole moment mu (Debye): 3.3206
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 928.3096
Zero-point vibrational energy (Hartree): 0.109411
Internal energy at 0 K (Hartree): -378.732762
Internal energy at 298.15 K (Hartree): -378.726225
Enthalpy at 298.15 K (Hartree): -378.72528
Free energy at 298.15 K (Hartree): -378.763967
Heat capacity at 298.15 K (cal/mol K): 24.154
Atomization energy at 0 K (kcal/mol): -1421.284667167
Atomization energy at 298.15 K (kcal/mol): -1429.6255167951
Atomization enthalpy at 298.15 K (kcal/mol): -1437.329444788
Atomization free energy at 298.15 K (kcal/mol): -1326.8640154461