Molecule SMILES: c1c(cnc(c1N)N)O
Rotational constants A, B, C (GHz): 3.17752, 1.35937, 0.95516
Dipole moment mu (Debye): 3.5292
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.1855
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 1164.4783
Zero-point vibrational energy (Hartree): 0.126947
Internal energy at 0 K (Hartree): -434.128899
Internal energy at 298.15 K (Hartree): -434.120877
Enthalpy at 298.15 K (Hartree): -434.119933
Free energy at 298.15 K (Hartree): -434.16087
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1617.069357694
Atomization energy at 298.15 K (kcal/mol): -1626.255461945
Atomization enthalpy at 298.15 K (kcal/mol): -1635.145381948
Atomization free energy at 298.15 K (kcal/mol): -1507.008671657