Molecule SMILES: CC1(C=O)C=CC2CN12
Rotational constants A, B, C (GHz): 3.09032, 1.40897, 1.27814
Dipole moment mu (Debye): 3.1771
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1049.4072
Zero-point vibrational energy (Hartree): 0.146718
Internal energy at 0 K (Hartree): -401.935859
Internal energy at 298.15 K (Hartree): -401.927599
Enthalpy at 298.15 K (Hartree): -401.926655
Free energy at 298.15 K (Hartree): -401.968692
Heat capacity at 298.15 K (cal/mol K): 31.469
Atomization energy at 0 K (kcal/mol): -1793.1433630221
Atomization energy at 298.15 K (kcal/mol): -1803.958480637
Atomization enthalpy at 298.15 K (kcal/mol): -1814.03439265
Atomization free energy at 298.15 K (kcal/mol): -1670.868841809