Molecule SMILES: CNc1ccn(c1O)C
Rotational constants A, B, C (GHz): 3.1209, 1.23454, 0.9403
Dipole moment mu (Debye): 0.2767
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1279.644
Zero-point vibrational energy (Hartree): 0.15957
Internal energy at 0 K (Hartree): -419.225607
Internal energy at 298.15 K (Hartree): -419.216009
Enthalpy at 298.15 K (Hartree): -419.215064
Free energy at 298.15 K (Hartree): -419.260443
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1826.0160494961
Atomization energy at 298.15 K (kcal/mol): -1836.879485304
Atomization enthalpy at 298.15 K (kcal/mol): -1847.547765813
Atomization free energy at 298.15 K (kcal/mol): -1698.004841005