Molecule SMILES: CCN=c1ccocn1
Rotational constants A, B, C (GHz): 4.61324, 0.96232, 0.83657
Dipole moment mu (Debye): 2.5178
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1377.4239
Zero-point vibrational energy (Hartree): 0.137016
Internal energy at 0 K (Hartree): -418.033894
Internal energy at 298.15 K (Hartree): -418.025689
Enthalpy at 298.15 K (Hartree): -418.024745
Free energy at 298.15 K (Hartree): -418.067837
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1706.057036493
Atomization energy at 298.15 K (kcal/mol): -1716.0174868501
Atomization enthalpy at 298.15 K (kcal/mol): -1725.500402858
Atomization free energy at 298.15 K (kcal/mol): -1590.856424237