Molecule SMILES: CN=c1ccoc(n1)N
Rotational constants A, B, C (GHz): 3.01829, 1.3597, 0.94327
Dipole moment mu (Debye): 4.1692
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1199.8429
Zero-point vibrational energy (Hartree): 0.125338
Internal energy at 0 K (Hartree): -434.105092
Internal energy at 298.15 K (Hartree): -434.096733
Enthalpy at 298.15 K (Hartree): -434.095789
Free energy at 298.15 K (Hartree): -434.13832
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1602.1302509311
Atomization energy at 298.15 K (kcal/mol): -1611.104884649
Atomization enthalpy at 298.15 K (kcal/mol): -1619.994804652
Atomization free energy at 298.15 K (kcal/mol): -1492.858343707