Molecule SMILES: CC12CN1C=CC2=O
Rotational constants A, B, C (GHz): 2.87226, 2.73293, 1.6775
Dipole moment mu (Debye): 2.7414
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 781.1677
Zero-point vibrational energy (Hartree): 0.11942
Internal energy at 0 K (Hartree): -362.671302
Internal energy at 298.15 K (Hartree): -362.664433
Enthalpy at 298.15 K (Hartree): -362.663489
Free energy at 298.15 K (Hartree): -362.702115
Heat capacity at 298.15 K (cal/mol K): 26.167
Atomization energy at 0 K (kcal/mol): -1531.3221353711
Atomization energy at 298.15 K (kcal/mol): -1540.343832264
Atomization enthalpy at 298.15 K (kcal/mol): -1548.641383771
Atomization free energy at 298.15 K (kcal/mol): -1430.278126155