Molecule SMILES: CC1=C(C=NN1)C1CO1
Rotational constants A, B, C (GHz): 2.99924, 1.2824, 0.96038
Dipole moment mu (Debye): 3.8424
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1209.3456
Zero-point vibrational energy (Hartree): 0.137023
Internal energy at 0 K (Hartree): -418.009037
Internal energy at 298.15 K (Hartree): -418.000683
Enthalpy at 298.15 K (Hartree): -417.999739
Free energy at 298.15 K (Hartree): -418.043005
Heat capacity at 298.15 K (cal/mol K): 30.083
Atomization energy at 0 K (kcal/mol): -1690.45904528
Atomization energy at 298.15 K (kcal/mol): -1700.325996796
Atomization enthalpy at 298.15 K (kcal/mol): -1709.808912804
Atomization free energy at 298.15 K (kcal/mol): -1575.2741207491