Molecule SMILES: c1cc(oc1N)N
Rotational constants A, B, C (GHz): 6.45502, 2.19638, 1.65676
Dipole moment mu (Debye): 2.0265
Isotropic polarizability alpha (Bohr^3): 57.35
HOMO energy (Hartree): -0.1783
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 715.172
Zero-point vibrational energy (Hartree): 0.103132
Internal energy at 0 K (Hartree): -340.656176
Internal energy at 298.15 K (Hartree): -340.649457
Enthalpy at 298.15 K (Hartree): -340.648513
Free energy at 298.15 K (Hartree): -340.686492
Heat capacity at 298.15 K (cal/mol K): 24.934
Atomization energy at 0 K (kcal/mol): -1277.074313841
Atomization energy at 298.15 K (kcal/mol): -1284.411776578
Atomization enthalpy at 298.15 K (kcal/mol): -1291.523963584
Atomization free energy at 298.15 K (kcal/mol): -1191.222925024