Molecule SMILES: c1c(cc(nc1N)N)O
Rotational constants A, B, C (GHz): 1.98635, 1.79474, 0.94427
Dipole moment mu (Debye): 1.2308
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1177.0018
Zero-point vibrational energy (Hartree): 0.126809
Internal energy at 0 K (Hartree): -434.146649
Internal energy at 298.15 K (Hartree): -434.138619
Enthalpy at 298.15 K (Hartree): -434.137675
Free energy at 298.15 K (Hartree): -434.178573
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1628.2076424441
Atomization energy at 298.15 K (kcal/mol): -1637.388726623
Atomization enthalpy at 298.15 K (kcal/mol): -1646.278646626
Atomization free energy at 298.15 K (kcal/mol): -1518.117463484