Molecule SMILES: OC1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.73092, 2.07528, 1.35494
Dipole moment mu (Debye): 6.4043
Isotropic polarizability alpha (Bohr^3): 59.74
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 873.744
Zero-point vibrational energy (Hartree): 0.093936
Internal energy at 0 K (Hartree): -398.607356
Internal energy at 298.15 K (Hartree): -398.599746
Enthalpy at 298.15 K (Hartree): -398.598802
Free energy at 298.15 K (Hartree): -398.639757
Heat capacity at 298.15 K (cal/mol K): 27.04
Atomization energy at 0 K (kcal/mol): -1354.862212008
Atomization energy at 298.15 K (kcal/mol): -1361.641191735
Atomization enthalpy at 298.15 K (kcal/mol): -1368.752751232
Atomization free energy at 298.15 K (kcal/mol): -1267.929625184