Molecule SMILES: O1C=NC2C3C4C3C2C14
Rotational constants A, B, C (GHz): 3.42349, 2.12103, 1.70422
Dipole moment mu (Debye): 2.3077
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 805.0409
Zero-point vibrational energy (Hartree): 0.128448
Internal energy at 0 K (Hartree): -400.712222
Internal energy at 298.15 K (Hartree): -400.706611
Enthalpy at 298.15 K (Hartree): -400.705667
Free energy at 298.15 K (Hartree): -400.74191
Heat capacity at 298.15 K (cal/mol K): 24.071
Atomization energy at 0 K (kcal/mol): -1653.151752703
Atomization energy at 298.15 K (kcal/mol): -1663.8520361711
Atomization enthalpy at 298.15 K (kcal/mol): -1672.741956174
Atomization free energy at 298.15 K (kcal/mol): -1542.274677457