Molecule SMILES: OC1CC(=CC1O)C#N
Rotational constants A, B, C (GHz): 3.39457, 1.0799, 0.91083
Dipole moment mu (Debye): 3.9831
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1243.6806
Zero-point vibrational energy (Hartree): 0.124817
Internal energy at 0 K (Hartree): -437.907918
Internal energy at 298.15 K (Hartree): -437.899481
Enthalpy at 298.15 K (Hartree): -437.898537
Free energy at 298.15 K (Hartree): -437.941372
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1639.2769012041
Atomization energy at 298.15 K (kcal/mol): -1648.2032167291
Atomization enthalpy at 298.15 K (kcal/mol): -1657.093136732
Atomization free energy at 298.15 K (kcal/mol): -1530.5070011801