Molecule SMILES: CC1(CCC=CC1)C#C
Rotational constants A, B, C (GHz): 2.20938, 1.47388, 1.35115
Dipole moment mu (Debye): 0.5347
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1126.8105
Zero-point vibrational energy (Hartree): 0.182334
Internal energy at 0 K (Hartree): -349.945294
Internal energy at 298.15 K (Hartree): -349.936326
Enthalpy at 298.15 K (Hartree): -349.935382
Free energy at 298.15 K (Hartree): -349.978241
Heat capacity at 298.15 K (cal/mol K): 35.54
Atomization energy at 0 K (kcal/mol): -2084.00131463
Atomization energy at 298.15 K (kcal/mol): -2097.0390691231
Atomization enthalpy at 298.15 K (kcal/mol): -2108.893969151
Atomization free energy at 298.15 K (kcal/mol): -1942.3060173761