Molecule SMILES: O1C=NC2C3C=CC1C23
Rotational constants A, B, C (GHz): 2.81115, 2.2364, 1.74291
Dipole moment mu (Debye): 1.95
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 818.6992
Zero-point vibrational energy (Hartree): 0.128248
Internal energy at 0 K (Hartree): -400.748436
Internal energy at 298.15 K (Hartree): -400.742477
Enthalpy at 298.15 K (Hartree): -400.741533
Free energy at 298.15 K (Hartree): -400.778459
Heat capacity at 298.15 K (cal/mol K): 25.083
Atomization energy at 0 K (kcal/mol): -1675.8763636291
Atomization energy at 298.15 K (kcal/mol): -1686.358273965
Atomization enthalpy at 298.15 K (kcal/mol): -1695.248193968
Atomization free energy at 298.15 K (kcal/mol): -1565.209503898