Molecule SMILES: CC1CC2(CC2C#C)C1
Rotational constants A, B, C (GHz): 3.25279, 1.00098, 0.86732
Dipole moment mu (Debye): 1.0846
Isotropic polarizability alpha (Bohr^3): 90.65
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1418.2311
Zero-point vibrational energy (Hartree): 0.180826
Internal energy at 0 K (Hartree): -349.904445
Internal energy at 298.15 K (Hartree): -349.8951
Enthalpy at 298.15 K (Hartree): -349.894156
Free energy at 298.15 K (Hartree): -349.938757
Heat capacity at 298.15 K (cal/mol K): 35.987
Atomization energy at 0 K (kcal/mol): -2058.3681994891
Atomization energy at 298.15 K (kcal/mol): -2071.1693830891
Atomization enthalpy at 298.15 K (kcal/mol): -2083.024283117
Atomization free energy at 298.15 K (kcal/mol): -1917.5294520201