Molecule SMILES: c1c(c(c(o1)CO)N)N
Rotational constants A, B, C (GHz): 2.93178, 1.2959, 0.93384
Dipole moment mu (Debye): 1.8356
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1217.6185
Zero-point vibrational energy (Hartree): 0.13722
Internal energy at 0 K (Hartree): -455.153706
Internal energy at 298.15 K (Hartree): -455.144707
Enthalpy at 298.15 K (Hartree): -455.143763
Free energy at 298.15 K (Hartree): -455.187299
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1644.564292038
Atomization energy at 298.15 K (kcal/mol): -1654.02587274
Atomization enthalpy at 298.15 K (kcal/mol): -1663.508788748
Atomization free energy at 298.15 K (kcal/mol): -1528.88802796