Molecule SMILES: CC1(C)C2CCC12C#C
Rotational constants A, B, C (GHz): 2.1688, 1.63896, 1.16975
Dipole moment mu (Debye): 0.8255
Isotropic polarizability alpha (Bohr^3): 91
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1158.8861
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -349.904484
Internal energy at 298.15 K (Hartree): -349.89513
Enthalpy at 298.15 K (Hartree): -349.894186
Free energy at 298.15 K (Hartree): -349.937698
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -2058.3926723401
Atomization energy at 298.15 K (kcal/mol): -2071.1882083591
Atomization enthalpy at 298.15 K (kcal/mol): -2083.043108387
Atomization free energy at 298.15 K (kcal/mol): -1916.8649199891