Molecule SMILES: CC1CCC=C(C1)C#C
Rotational constants A, B, C (GHz): 2.85997, 1.12648, 0.83963
Dipole moment mu (Debye): 0.9748
Isotropic polarizability alpha (Bohr^3): 94.51
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1403.768
Zero-point vibrational energy (Hartree): 0.182648
Internal energy at 0 K (Hartree): -349.956099
Internal energy at 298.15 K (Hartree): -349.947031
Enthalpy at 298.15 K (Hartree): -349.946086
Free energy at 298.15 K (Hartree): -349.989542
Heat capacity at 298.15 K (cal/mol K): 35.313
Atomization energy at 0 K (kcal/mol): -2090.781549375
Atomization energy at 298.15 K (kcal/mol): -2103.7565529681
Atomization enthalpy at 298.15 K (kcal/mol): -2115.610825487
Atomization free energy at 298.15 K (kcal/mol): -1949.397496585