Molecule SMILES: c1c(c([nH]c1N)N)O
Rotational constants A, B, C (GHz): 3.67807, 1.70277, 1.17623
Dipole moment mu (Debye): 1.6531
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 969.3354
Zero-point vibrational energy (Hartree): 0.119668
Internal energy at 0 K (Hartree): -395.996174
Internal energy at 298.15 K (Hartree): -395.987517
Enthalpy at 298.15 K (Hartree): -395.986573
Free energy at 298.15 K (Hartree): -396.029046
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1437.631276617
Atomization energy at 298.15 K (kcal/mol): -1445.5297324001
Atomization enthalpy at 298.15 K (kcal/mol): -1453.827283907
Atomization free energy at 298.15 K (kcal/mol): -1337.263094594