Molecule SMILES: CC(=O)C1(O)CC1C#N
Rotational constants A, B, C (GHz): 2.25804, 1.46908, 1.12438
Dipole moment mu (Debye): 6.0351
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1119.1535
Zero-point vibrational energy (Hartree): 0.121191
Internal energy at 0 K (Hartree): -437.901664
Internal energy at 298.15 K (Hartree): -437.892293
Enthalpy at 298.15 K (Hartree): -437.891348
Free energy at 298.15 K (Hartree): -437.936105
Heat capacity at 298.15 K (cal/mol K): 33.65
Atomization energy at 0 K (kcal/mol): -1635.3524599181
Atomization energy at 298.15 K (kcal/mol): -1643.692682037
Atomization enthalpy at 298.15 K (kcal/mol): -1652.581974531
Atomization free energy at 298.15 K (kcal/mol): -1527.201911277