Molecule SMILES: CC(=O)C1C=CC2CN12
Rotational constants A, B, C (GHz): 3.08812, 1.47219, 1.14342
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1085.1643
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -401.942131
Internal energy at 298.15 K (Hartree): -401.933853
Enthalpy at 298.15 K (Hartree): -401.932909
Free energy at 298.15 K (Hartree): -401.975905
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1797.0790994701
Atomization energy at 298.15 K (kcal/mol): -1807.882921923
Atomization enthalpy at 298.15 K (kcal/mol): -1817.958833936
Atomization free energy at 298.15 K (kcal/mol): -1675.395064226