Molecule SMILES: OC1C=CC2=C1NC=C2
Rotational constants A, B, C (GHz): 3.21745, 1.60918, 1.1235
Dipole moment mu (Debye): 1.382
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1035.6595
Zero-point vibrational energy (Hartree): 0.127213
Internal energy at 0 K (Hartree): -400.776342
Internal energy at 298.15 K (Hartree): -400.769191
Enthalpy at 298.15 K (Hartree): -400.768246
Free energy at 298.15 K (Hartree): -400.807772
Heat capacity at 298.15 K (cal/mol K): 28.568
Atomization energy at 0 K (kcal/mol): -1693.3876297831
Atomization energy at 298.15 K (kcal/mol): -1703.121549391
Atomization enthalpy at 298.15 K (kcal/mol): -1712.010841885
Atomization free energy at 298.15 K (kcal/mol): -1583.6036752151