Molecule SMILES: c1c(c(c([nH]1)O)N)N
Rotational constants A, B, C (GHz): 3.35282, 1.99153, 1.26056
Dipole moment mu (Debye): 1.5544
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.1696
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 909.9946
Zero-point vibrational energy (Hartree): 0.119738
Internal energy at 0 K (Hartree): -395.99248
Internal energy at 298.15 K (Hartree): -395.983965
Enthalpy at 298.15 K (Hartree): -395.98302
Free energy at 298.15 K (Hartree): -396.025034
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1435.313258371
Atomization energy at 298.15 K (kcal/mol): -1443.300820432
Atomization enthalpy at 298.15 K (kcal/mol): -1451.59774443
Atomization free energy at 298.15 K (kcal/mol): -1334.745528486