Molecule SMILES: c1c2c(noc2on1)N
Rotational constants A, B, C (GHz): 3.67883, 1.62105, 1.12656
Dipole moment mu (Debye): 4.5626
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 962.1767
Zero-point vibrational energy (Hartree): 0.079729
Internal energy at 0 K (Hartree): -468.755682
Internal energy at 298.15 K (Hartree): -468.74927
Enthalpy at 298.15 K (Hartree): -468.748326
Free energy at 298.15 K (Hartree): -468.78639
Heat capacity at 298.15 K (cal/mol K): 24.888
Atomization energy at 0 K (kcal/mol): -1246.881718306
Atomization energy at 298.15 K (kcal/mol): -1253.523273562
Atomization enthalpy at 298.15 K (kcal/mol): -1260.041209545
Atomization free energy at 298.15 K (kcal/mol): -1162.514388274