Molecule SMILES: OC1C=CC2=CNN=C12
Rotational constants A, B, C (GHz): 3.25746, 1.63558, 1.14242
Dipole moment mu (Debye): 3.4476
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1005.8534
Zero-point vibrational energy (Hartree): 0.11581
Internal energy at 0 K (Hartree): -416.819312
Internal energy at 298.15 K (Hartree): -416.812352
Enthalpy at 298.15 K (Hartree): -416.811408
Free energy at 298.15 K (Hartree): -416.850574
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1571.7475201691
Atomization energy at 298.15 K (kcal/mol): -1580.7121137431
Atomization enthalpy at 298.15 K (kcal/mol): -1589.009037741
Atomization free energy at 298.15 K (kcal/mol): -1468.235518056