Molecule SMILES: Cc1ccn(c1)C=O
Rotational constants A, B, C (GHz): 6.81361, 1.2867, 1.08961
Dipole moment mu (Debye): 2.7108
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1045.6713
Zero-point vibrational energy (Hartree): 0.119571
Internal energy at 0 K (Hartree): -362.726462
Internal energy at 298.15 K (Hartree): -362.719132
Enthalpy at 298.15 K (Hartree): -362.718188
Free energy at 298.15 K (Hartree): -362.758125
Heat capacity at 298.15 K (cal/mol K): 26.779
Atomization energy at 0 K (kcal/mol): -1565.9355318111
Atomization energy at 298.15 K (kcal/mol): -1574.667947055
Atomization enthalpy at 298.15 K (kcal/mol): -1582.965498562
Atomization free energy at 298.15 K (kcal/mol): -1465.424905245