Molecule SMILES: O1C=NC2C=CC3C1C23
Rotational constants A, B, C (GHz): 2.83509, 2.23191, 1.73439
Dipole moment mu (Debye): 1.8872
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 819.4997
Zero-point vibrational energy (Hartree): 0.128202
Internal energy at 0 K (Hartree): -400.744805
Internal energy at 298.15 K (Hartree): -400.738852
Enthalpy at 298.15 K (Hartree): -400.737908
Free energy at 298.15 K (Hartree): -400.774843
Heat capacity at 298.15 K (cal/mol K): 25.045
Atomization energy at 0 K (kcal/mol): -1673.59787845
Atomization energy at 298.15 K (kcal/mol): -1684.0835538401
Atomization enthalpy at 298.15 K (kcal/mol): -1692.973473843
Atomization free energy at 298.15 K (kcal/mol): -1562.940431354