Molecule SMILES: CC1(CC1)C1CC1C#C
Rotational constants A, B, C (GHz): 2.53366, 1.24328, 1.08726
Dipole moment mu (Debye): 0.7458
Isotropic polarizability alpha (Bohr^3): 88.94
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1240.337
Zero-point vibrational energy (Hartree): 0.180961
Internal energy at 0 K (Hartree): -349.896567
Internal energy at 298.15 K (Hartree): -349.887216
Enthalpy at 298.15 K (Hartree): -349.886272
Free energy at 298.15 K (Hartree): -349.930524
Heat capacity at 298.15 K (cal/mol K): 36.557
Atomization energy at 0 K (kcal/mol): -2053.424683587
Atomization energy at 298.15 K (kcal/mol): -2066.2221021331
Atomization enthalpy at 298.15 K (kcal/mol): -2078.077002161
Atomization free energy at 298.15 K (kcal/mol): -1912.3631704231