Molecule SMILES: c1c(c(cnc1N)N)O
Rotational constants A, B, C (GHz): 3.21545, 1.35327, 0.95446
Dipole moment mu (Debye): 3.204
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1168.8178
Zero-point vibrational energy (Hartree): 0.126679
Internal energy at 0 K (Hartree): -434.131225
Internal energy at 298.15 K (Hartree): -434.123049
Enthalpy at 298.15 K (Hartree): -434.122105
Free energy at 298.15 K (Hartree): -434.163317
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1618.528943628
Atomization energy at 298.15 K (kcal/mol): -1627.618411493
Atomization enthalpy at 298.15 K (kcal/mol): -1636.508331496
Atomization free energy at 298.15 K (kcal/mol): -1508.54418618