Molecule SMILES: OC1CC1C(C=O)C#N
Rotational constants A, B, C (GHz): 2.43119, 1.21924, 0.90166
Dipole moment mu (Debye): 6.5895
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1258.3188
Zero-point vibrational energy (Hartree): 0.122011
Internal energy at 0 K (Hartree): -437.879711
Internal energy at 298.15 K (Hartree): -437.870472
Enthalpy at 298.15 K (Hartree): -437.869528
Free energy at 298.15 K (Hartree): -437.91475
Heat capacity at 298.15 K (cal/mol K): 32.386
Atomization energy at 0 K (kcal/mol): -1621.5767548411
Atomization energy at 298.15 K (kcal/mol): -1629.9998081481
Atomization enthalpy at 298.15 K (kcal/mol): -1638.889728151
Atomization free energy at 298.15 K (kcal/mol): -1513.8014565821