Molecule SMILES: CNc1cccoc1=O
Rotational constants A, B, C (GHz): 3.13071, 1.44889, 1.01476
Dipole moment mu (Debye): 4.0317
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1132.8049
Zero-point vibrational energy (Hartree): 0.125453
Internal energy at 0 K (Hartree): -437.936283
Internal energy at 298.15 K (Hartree): -437.928239
Enthalpy at 298.15 K (Hartree): -437.927295
Free energy at 298.15 K (Hartree): -437.969146
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1657.076193989
Atomization energy at 298.15 K (kcal/mol): -1666.2491205511
Atomization enthalpy at 298.15 K (kcal/mol): -1675.139040554
Atomization free energy at 298.15 K (kcal/mol): -1547.9354361461