Molecule SMILES: CC1=C(CCC1=O)C#N
Rotational constants A, B, C (GHz): 2.94355, 1.30752, 0.92069
Dipole moment mu (Debye): 2.0088
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1203.4314
Zero-point vibrational energy (Hartree): 0.124037
Internal energy at 0 K (Hartree): -400.817899
Internal energy at 298.15 K (Hartree): -400.809219
Enthalpy at 298.15 K (Hartree): -400.808275
Free energy at 298.15 K (Hartree): -400.851888
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1719.4650212961
Atomization energy at 298.15 K (kcal/mol): -1728.2394796431
Atomization enthalpy at 298.15 K (kcal/mol): -1737.129399646
Atomization free energy at 298.15 K (kcal/mol): -1611.286862259