Molecule SMILES: c1(c([nH]nc1N)N)O
Rotational constants A, B, C (GHz): 3.41491, 2.03574, 1.28581
Dipole moment mu (Debye): 1.8498
Isotropic polarizability alpha (Bohr^3): 60.72
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 884.6033
Zero-point vibrational energy (Hartree): 0.108805
Internal energy at 0 K (Hartree): -412.044308
Internal energy at 298.15 K (Hartree): -412.036128
Enthalpy at 298.15 K (Hartree): -412.035184
Free energy at 298.15 K (Hartree): -412.076356
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1319.231623479
Atomization energy at 298.15 K (kcal/mol): -1326.540220802
Atomization enthalpy at 298.15 K (kcal/mol): -1334.244776304
Atomization free energy at 298.15 K (kcal/mol): -1224.723748007