Molecule SMILES: CC1C=CC2=NOC=C12
Rotational constants A, B, C (GHz): 3.26276, 1.59313, 1.13489
Dipole moment mu (Debye): 3.8757
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1040.5682
Zero-point vibrational energy (Hartree): 0.126469
Internal energy at 0 K (Hartree): -400.751366
Internal energy at 298.15 K (Hartree): -400.74444
Enthalpy at 298.15 K (Hartree): -400.743496
Free energy at 298.15 K (Hartree): -400.782636
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1677.7149649991
Atomization energy at 298.15 K (kcal/mol): -1687.5900741321
Atomization enthalpy at 298.15 K (kcal/mol): -1696.479994135
Atomization free energy at 298.15 K (kcal/mol): -1567.8306089911