Molecule SMILES: CC1=CC2(CN2)C(=O)C1
Rotational constants A, B, C (GHz): 2.8693, 1.37557, 1.00855
Dipole moment mu (Debye): 4.1444
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1194.755
Zero-point vibrational energy (Hartree): 0.147206
Internal energy at 0 K (Hartree): -401.960129
Internal energy at 298.15 K (Hartree): -401.951734
Enthalpy at 298.15 K (Hartree): -401.950789
Free energy at 298.15 K (Hartree): -401.993136
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1808.373006452
Atomization energy at 298.15 K (kcal/mol): -1819.103410352
Atomization enthalpy at 298.15 K (kcal/mol): -1829.178694856
Atomization free energy at 298.15 K (kcal/mol): -1686.2076718051