Molecule SMILES: Cc1cc(oc1N)N
Rotational constants A, B, C (GHz): 3.59938, 1.74641, 1.19385
Dipole moment mu (Debye): 1.855
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 988.2302
Zero-point vibrational energy (Hartree): 0.130878
Internal energy at 0 K (Hartree): -379.951584
Internal energy at 298.15 K (Hartree): -379.943241
Enthalpy at 298.15 K (Hartree): -379.942297
Free energy at 298.15 K (Hartree): -379.98388
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -1558.2548216511
Atomization energy at 298.15 K (kcal/mol): -1567.239495513
Atomization enthalpy at 298.15 K (kcal/mol): -1576.130043025
Atomization free energy at 298.15 K (kcal/mol): -1451.147820477