Molecule SMILES: CC1CC11CC(C1)C#C
Rotational constants A, B, C (GHz): 4.47255, 0.86182, 0.81458
Dipole moment mu (Debye): 0.8739
Isotropic polarizability alpha (Bohr^3): 90.88
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1486.3645
Zero-point vibrational energy (Hartree): 0.180908
Internal energy at 0 K (Hartree): -349.902074
Internal energy at 298.15 K (Hartree): -349.892722
Enthalpy at 298.15 K (Hartree): -349.891778
Free energy at 298.15 K (Hartree): -349.936246
Heat capacity at 298.15 K (cal/mol K): 35.976
Atomization energy at 0 K (kcal/mol): -2056.8803756501
Atomization energy at 298.15 K (kcal/mol): -2069.6771666871
Atomization enthalpy at 298.15 K (kcal/mol): -2081.532066715
Atomization free energy at 298.15 K (kcal/mol): -1915.953776921