Molecule SMILES: COCC1CC1C#N
Rotational constants A, B, C (GHz): 2.97996, 1.45552, 1.08019
Dipole moment mu (Debye): 3.9891
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1110.5861
Zero-point vibrational energy (Hartree): 0.141461
Internal energy at 0 K (Hartree): -363.85258
Internal energy at 298.15 K (Hartree): -363.844009
Enthalpy at 298.15 K (Hartree): -363.843064
Free energy at 298.15 K (Hartree): -363.886462
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1644.733091959
Atomization energy at 298.15 K (kcal/mol): -1654.4638740221
Atomization enthalpy at 298.15 K (kcal/mol): -1663.94679003
Atomization free energy at 298.15 K (kcal/mol): -1532.243946092