Molecule SMILES: C(c1c(c(no1)N)N)O
Rotational constants A, B, C (GHz): 3.01269, 1.30476, 0.94021
Dipole moment mu (Debye): 2.5299
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1192.3769
Zero-point vibrational energy (Hartree): 0.125513
Internal energy at 0 K (Hartree): -471.186868
Internal energy at 298.15 K (Hartree): -471.178117
Enthalpy at 298.15 K (Hartree): -471.177172
Free energy at 298.15 K (Hartree): -471.220249
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1516.769574152
Atomization energy at 298.15 K (kcal/mol): -1525.497596833
Atomization enthalpy at 298.15 K (kcal/mol): -1534.386889327
Atomization free energy at 298.15 K (kcal/mol): -1407.337652133