Molecule SMILES: CNc1conc1OC
Rotational constants A, B, C (GHz): 2.661, 1.31298, 0.89196
Dipole moment mu (Debye): 2.9574
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2017
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1285.9292
Zero-point vibrational energy (Hartree): 0.135829
Internal energy at 0 K (Hartree): -455.117428
Internal energy at 298.15 K (Hartree): -455.108474
Enthalpy at 298.15 K (Hartree): -455.10753
Free energy at 298.15 K (Hartree): -455.151486
Heat capacity at 298.15 K (cal/mol K): 31.947
Atomization energy at 0 K (kcal/mol): -1621.799520536
Atomization energy at 298.15 K (kcal/mol): -1631.289339143
Atomization enthalpy at 298.15 K (kcal/mol): -1640.772255151
Atomization free energy at 298.15 K (kcal/mol): -1506.415048143