Molecule SMILES: C1CC(C1)C#CC2CC2
Rotational constants A, B, C (GHz): 6.12741, 0.59765, 0.5723
Dipole moment mu (Debye): 0.1143
Isotropic polarizability alpha (Bohr^3): 96.25
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 2006.2083
Zero-point vibrational energy (Hartree): 0.182973
Internal energy at 0 K (Hartree): -349.907305
Internal energy at 298.15 K (Hartree): -349.898066
Enthalpy at 298.15 K (Hartree): -349.897121
Free energy at 298.15 K (Hartree): -349.943985
Heat capacity at 298.15 K (cal/mol K): 33.954
Atomization energy at 0 K (kcal/mol): -2060.1628752291
Atomization energy at 298.15 K (kcal/mol): -2073.030574783
Atomization enthalpy at 298.15 K (kcal/mol): -2084.884847302
Atomization free energy at 298.15 K (kcal/mol): -1920.8100690721