Molecule SMILES: CC#CC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.64923, 0.85331, 0.82052
Dipole moment mu (Debye): 0.2266
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1473.1973
Zero-point vibrational energy (Hartree): 0.159114
Internal energy at 0 K (Hartree): -348.655204
Internal energy at 298.15 K (Hartree): -348.646911
Enthalpy at 298.15 K (Hartree): -348.645967
Free energy at 298.15 K (Hartree): -348.689625
Heat capacity at 298.15 K (cal/mol K): 30.922
Atomization energy at 0 K (kcal/mol): -1902.3098487341
Atomization energy at 298.15 K (kcal/mol): -1913.9940663141
Atomization enthalpy at 298.15 K (kcal/mol): -1924.662974332
Atomization free energy at 298.15 K (kcal/mol): -1774.910461518