Molecule SMILES: OC1(CC(C1)C=O)C#N
Rotational constants A, B, C (GHz): 3.77324, 0.90159, 0.82359
Dipole moment mu (Debye): 1.7141
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1357.9122
Zero-point vibrational energy (Hartree): 0.122191
Internal energy at 0 K (Hartree): -437.889043
Internal energy at 298.15 K (Hartree): -437.880163
Enthalpy at 298.15 K (Hartree): -437.879219
Free energy at 298.15 K (Hartree): -437.923352
Heat capacity at 298.15 K (cal/mol K): 32.0
Atomization energy at 0 K (kcal/mol): -1627.4326688291
Atomization energy at 298.15 K (kcal/mol): -1636.0809978671
Atomization enthalpy at 298.15 K (kcal/mol): -1644.97091787
Atomization free energy at 298.15 K (kcal/mol): -1519.1992890001