Molecule SMILES: CC1=CC(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.78513, 1.41743, 1.02024
Dipole moment mu (Debye): 4.5674
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1873
Electronic spatial extent r2 (Bohr^2): 1164.7982
Zero-point vibrational energy (Hartree): 0.14776
Internal energy at 0 K (Hartree): -401.967506
Internal energy at 298.15 K (Hartree): -401.959171
Enthalpy at 298.15 K (Hartree): -401.958226
Free energy at 298.15 K (Hartree): -402.000757
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1813.0021403451
Atomization energy at 298.15 K (kcal/mol): -1823.7701947851
Atomization enthalpy at 298.15 K (kcal/mol): -1833.845479289
Atomization free energy at 298.15 K (kcal/mol): -1690.9899178941