Molecule SMILES: c1c2c(c(o1)N)onn2
Rotational constants A, B, C (GHz): 3.61814, 1.64257, 1.13375
Dipole moment mu (Debye): 3.0199
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.144
Electronic spatial extent r2 (Bohr^2): 955.7052
Zero-point vibrational energy (Hartree): 0.078125
Internal energy at 0 K (Hartree): -468.757609
Internal energy at 298.15 K (Hartree): -468.750603
Enthalpy at 298.15 K (Hartree): -468.749658
Free energy at 298.15 K (Hartree): -468.789394
Heat capacity at 298.15 K (cal/mol K): 25.992
Atomization energy at 0 K (kcal/mol): -1248.090928149
Atomization energy at 298.15 K (kcal/mol): -1254.359743059
Atomization enthalpy at 298.15 K (kcal/mol): -1260.877051533
Atomization free energy at 298.15 K (kcal/mol): -1164.39942531