Molecule SMILES: CC1(CCC11CC1)C#C
Rotational constants A, B, C (GHz): 2.12739, 1.55358, 1.29723
Dipole moment mu (Debye): 0.6036
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1133.1107
Zero-point vibrational energy (Hartree): 0.180814
Internal energy at 0 K (Hartree): -349.901801
Internal energy at 298.15 K (Hartree): -349.892536
Enthalpy at 298.15 K (Hartree): -349.891592
Free energy at 298.15 K (Hartree): -349.93527
Heat capacity at 298.15 K (cal/mol K): 36.362
Atomization energy at 0 K (kcal/mol): -2056.709065693
Atomization energy at 298.15 K (kcal/mol): -2069.5604500131
Atomization enthalpy at 298.15 K (kcal/mol): -2081.415350041
Atomization free energy at 298.15 K (kcal/mol): -1915.3413281371