Molecule SMILES: CC1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.96974, 1.74695, 1.33761
Dipole moment mu (Debye): 2.886
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 936.9028
Zero-point vibrational energy (Hartree): 0.117332
Internal energy at 0 K (Hartree): -362.680634
Internal energy at 298.15 K (Hartree): -362.672508
Enthalpy at 298.15 K (Hartree): -362.671564
Free energy at 298.15 K (Hartree): -362.712981
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1537.1780493591
Atomization energy at 298.15 K (kcal/mol): -1545.4109674391
Atomization enthalpy at 298.15 K (kcal/mol): -1553.708518946
Atomization free energy at 298.15 K (kcal/mol): -1437.0966389491