Molecule SMILES: C(c1c([nH]nc1N)N)O
Rotational constants A, B, C (GHz): 2.23772, 1.60086, 0.97125
Dipole moment mu (Debye): 2.7627
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1171.9785
Zero-point vibrational energy (Hartree): 0.138128
Internal energy at 0 K (Hartree): -451.336447
Internal energy at 298.15 K (Hartree): -451.327306
Enthalpy at 298.15 K (Hartree): -451.326362
Free energy at 298.15 K (Hartree): -451.369944
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1598.3608043681
Atomization energy at 298.15 K (kcal/mol): -1607.732651283
Atomization enthalpy at 298.15 K (kcal/mol): -1617.215567291
Atomization free energy at 298.15 K (kcal/mol): -1482.26410926