Molecule SMILES: CC(=O)CC1CC1C#N
Rotational constants A, B, C (GHz): 3.19772, 0.90359, 0.75176
Dipole moment mu (Debye): 1.8759
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1489.5412
Zero-point vibrational energy (Hartree): 0.145463
Internal energy at 0 K (Hartree): -401.97678
Internal energy at 298.15 K (Hartree): -401.967114
Enthalpy at 298.15 K (Hartree): -401.96617
Free energy at 298.15 K (Hartree): -402.01308
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1818.8216588111
Atomization energy at 298.15 K (kcal/mol): -1828.754498772
Atomization enthalpy at 298.15 K (kcal/mol): -1838.830410785
Atomization free energy at 298.15 K (kcal/mol): -1698.722711301