Molecule SMILES: O1C=NC2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.06107, 1.72395, 1.57766
Dipole moment mu (Debye): 1.6725
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 856.7684
Zero-point vibrational energy (Hartree): 0.128172
Internal energy at 0 K (Hartree): -400.730196
Internal energy at 298.15 K (Hartree): -400.724413
Enthalpy at 298.15 K (Hartree): -400.723468
Free energy at 298.15 K (Hartree): -400.759973
Heat capacity at 298.15 K (cal/mol K): 24.783
Atomization energy at 0 K (kcal/mol): -1664.430599469
Atomization energy at 298.15 K (kcal/mol): -1675.022951389
Atomization enthalpy at 298.15 K (kcal/mol): -1683.912243883
Atomization free energy at 298.15 K (kcal/mol): -1553.609372524