Molecule SMILES: c1cc(oc1C#N)N
Rotational constants A, B, C (GHz): 6.02169, 1.41143, 1.14455
Dipole moment mu (Debye): 6.249
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 951.6988
Zero-point vibrational energy (Hartree): 0.085429
Internal energy at 0 K (Hartree): -377.565536
Internal energy at 298.15 K (Hartree): -377.558735
Enthalpy at 298.15 K (Hartree): -377.55779
Free energy at 298.15 K (Hartree): -377.596459
Heat capacity at 298.15 K (cal/mol K): 25.18
Atomization energy at 0 K (kcal/mol): -1316.691467047
Atomization energy at 298.15 K (kcal/mol): -1323.0895488111
Atomization enthalpy at 298.15 K (kcal/mol): -1329.607484794
Atomization free energy at 298.15 K (kcal/mol): -1235.46481956