Molecule SMILES: c1c2c(no1)oc(n2)N
Rotational constants A, B, C (GHz): 5.49667, 1.35435, 1.08725
Dipole moment mu (Debye): 4.1742
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 994.0906
Zero-point vibrational energy (Hartree): 0.080173
Internal energy at 0 K (Hartree): -468.798427
Internal energy at 298.15 K (Hartree): -468.792116
Enthalpy at 298.15 K (Hartree): -468.791172
Free energy at 298.15 K (Hartree): -468.828948
Heat capacity at 298.15 K (cal/mol K): 24.771
Atomization energy at 0 K (kcal/mol): -1273.704590511
Atomization energy at 298.15 K (kcal/mol): -1280.409524176
Atomization enthalpy at 298.15 K (kcal/mol): -1286.927460159
Atomization free energy at 298.15 K (kcal/mol): -1189.219916296