Molecule SMILES: CC1COCC(=C1)C#N
Rotational constants A, B, C (GHz): 2.8916, 1.17903, 0.87892
Dipole moment mu (Debye): 4.2582
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1301.2116
Zero-point vibrational energy (Hartree): 0.148644
Internal energy at 0 K (Hartree): -401.976169
Internal energy at 298.15 K (Hartree): -401.967726
Enthalpy at 298.15 K (Hartree): -401.966781
Free energy at 298.15 K (Hartree): -402.009325
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1818.4382508121
Atomization energy at 298.15 K (kcal/mol): -1829.1385342801
Atomization enthalpy at 298.15 K (kcal/mol): -1839.213818784
Atomization free energy at 298.15 K (kcal/mol): -1696.366415006