Molecule SMILES: C1NC11C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.95639, 1.55028, 1.21281
Dipole moment mu (Debye): 1.4531
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1058.4764
Zero-point vibrational energy (Hartree): 0.149965
Internal energy at 0 K (Hartree): -364.801252
Internal energy at 298.15 K (Hartree): -364.793863
Enthalpy at 298.15 K (Hartree): -364.792919
Free energy at 298.15 K (Hartree): -364.833097
Heat capacity at 298.15 K (cal/mol K): 29.754
Atomization energy at 0 K (kcal/mol): -1845.352111822
Atomization energy at 298.15 K (kcal/mol): -1856.714417285
Atomization enthalpy at 298.15 K (kcal/mol): -1866.790329298
Atomization free energy at 298.15 K (kcal/mol): -1722.713635389