Molecule SMILES: c1c2cnoc2[nH]c1N
Rotational constants A, B, C (GHz): 5.37201, 1.26124, 1.025
Dipole moment mu (Debye): 4.6889
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1074.9071
Zero-point vibrational energy (Hartree): 0.103813
Internal energy at 0 K (Hartree): -432.862118
Internal energy at 298.15 K (Hartree): -432.855063
Enthalpy at 298.15 K (Hartree): -432.854119
Free energy at 298.15 K (Hartree): -432.893374
Heat capacity at 298.15 K (cal/mol K): 27.355
Atomization energy at 0 K (kcal/mol): -1450.004499079
Atomization energy at 298.15 K (kcal/mol): -1458.020299045
Atomization enthalpy at 298.15 K (kcal/mol): -1465.7242270381
Atomization free energy at 298.15 K (kcal/mol): -1352.866105879