Molecule SMILES: c1c2c(n[nH]1)onn2
Rotational constants A, B, C (GHz): 5.59954, 2.30772, 1.63421
Dipole moment mu (Debye): 5.1214
Isotropic polarizability alpha (Bohr^3): 55.12
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 676.9491
Zero-point vibrational energy (Hartree): 0.063012
Internal energy at 0 K (Hartree): -409.59584
Internal energy at 298.15 K (Hartree): -409.590584
Enthalpy at 298.15 K (Hartree): -409.58964
Free energy at 298.15 K (Hartree): -409.625042
Heat capacity at 298.15 K (cal/mol K): 20.007
Atomization energy at 0 K (kcal/mol): -1038.499157095
Atomization energy at 298.15 K (kcal/mol): -1044.088379758
Atomization enthalpy at 298.15 K (kcal/mol): -1049.42095124
Atomization free energy at 298.15 K (kcal/mol): -968.947314553