Molecule SMILES: CNc1ccc(=O)oc1
Rotational constants A, B, C (GHz): 4.79631, 1.027, 0.85156
Dipole moment mu (Debye): 5.8836
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1517
Electronic spatial extent r2 (Bohr^2): 1301.9483
Zero-point vibrational energy (Hartree): 0.125218
Internal energy at 0 K (Hartree): -437.932153
Internal energy at 298.15 K (Hartree): -437.924157
Enthalpy at 298.15 K (Hartree): -437.923213
Free energy at 298.15 K (Hartree): -437.964799
Heat capacity at 298.15 K (cal/mol K): 30.113
Atomization energy at 0 K (kcal/mol): -1654.4845818191
Atomization energy at 298.15 K (kcal/mol): -1663.687628813
Atomization enthalpy at 298.15 K (kcal/mol): -1672.577548816
Atomization free energy at 298.15 K (kcal/mol): -1545.207654523