Molecule SMILES: CC1COCC=C1C#N
Rotational constants A, B, C (GHz): 2.7151, 1.37041, 0.95838
Dipole moment mu (Debye): 3.3457
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1204.5601
Zero-point vibrational energy (Hartree): 0.148578
Internal energy at 0 K (Hartree): -401.976259
Internal energy at 298.15 K (Hartree): -401.967828
Enthalpy at 298.15 K (Hartree): -401.966884
Free energy at 298.15 K (Hartree): -402.009365
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1818.4947266221
Atomization energy at 298.15 K (kcal/mol): -1829.202540198
Atomization enthalpy at 298.15 K (kcal/mol): -1839.278452211
Atomization free energy at 298.15 K (kcal/mol): -1696.391515366