Molecule SMILES: C1C2C=CC3OC=NC123
Rotational constants A, B, C (GHz): 3.0365, 2.01913, 1.43856
Dipole moment mu (Debye): 1.5948
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 889.5295
Zero-point vibrational energy (Hartree): 0.127322
Internal energy at 0 K (Hartree): -400.754478
Internal energy at 298.15 K (Hartree): -400.748233
Enthalpy at 298.15 K (Hartree): -400.747289
Free energy at 298.15 K (Hartree): -400.784841
Heat capacity at 298.15 K (cal/mol K): 25.825
Atomization energy at 0 K (kcal/mol): -1679.6677730071
Atomization energy at 298.15 K (kcal/mol): -1689.9702157691
Atomization enthalpy at 298.15 K (kcal/mol): -1698.860135772
Atomization free energy at 298.15 K (kcal/mol): -1569.214266336