Molecule SMILES: NC1=C(C=NN1)C1CO1
Rotational constants A, B, C (GHz): 3.05106, 1.30629, 0.96552
Dipole moment mu (Debye): 3.495
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1175.1457
Zero-point vibrational energy (Hartree): 0.126125
Internal energy at 0 K (Hartree): -434.053505
Internal energy at 298.15 K (Hartree): -434.045315
Enthalpy at 298.15 K (Hartree): -434.04437
Free energy at 298.15 K (Hartree): -434.087332
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1569.758944148
Atomization energy at 298.15 K (kcal/mol): -1578.839626887
Atomization enthalpy at 298.15 K (kcal/mol): -1587.728919381
Atomization free energy at 298.15 K (kcal/mol): -1460.862914815