Molecule SMILES: c1cc(oc1)C(=N)N
Rotational constants A, B, C (GHz): 5.03334, 1.64549, 1.24124
Dipole moment mu (Debye): 3.0068
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 914.2183
Zero-point vibrational energy (Hartree): 0.109256
Internal energy at 0 K (Hartree): -378.759692
Internal energy at 298.15 K (Hartree): -378.752728
Enthalpy at 298.15 K (Hartree): -378.751784
Free energy at 298.15 K (Hartree): -378.791345
Heat capacity at 298.15 K (cal/mol K): 26.308
Atomization energy at 0 K (kcal/mol): -1438.183484537
Atomization energy at 298.15 K (kcal/mol): -1446.256387822
Atomization enthalpy at 298.15 K (kcal/mol): -1453.960943324
Atomization free energy at 298.15 K (kcal/mol): -1344.043956848