Molecule SMILES: CC1COCC=C1C#C
Rotational constants A, B, C (GHz): 2.71916, 1.35816, 0.95387
Dipole moment mu (Debye): 0.8004
Isotropic polarizability alpha (Bohr^3): 86.83
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1233.1801
Zero-point vibrational energy (Hartree): 0.158759
Internal energy at 0 K (Hartree): -385.869771
Internal energy at 298.15 K (Hartree): -385.860964
Enthalpy at 298.15 K (Hartree): -385.86002
Free energy at 298.15 K (Hartree): -385.903048
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -1900.2767195741
Atomization energy at 298.15 K (kcal/mol): -1911.6377700191
Atomization enthalpy at 298.15 K (kcal/mol): -1922.306678037
Atomization free energy at 298.15 K (kcal/mol): -1771.90343839