Molecule SMILES: CC1CC2(CC#C)CC12
Rotational constants A, B, C (GHz): 4.10187, 0.91556, 0.86872
Dipole moment mu (Debye): 0.7806
Isotropic polarizability alpha (Bohr^3): 88.55
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1428.0493
Zero-point vibrational energy (Hartree): 0.181193
Internal energy at 0 K (Hartree): -349.898229
Internal energy at 298.15 K (Hartree): -349.888958
Enthalpy at 298.15 K (Hartree): -349.888014
Free energy at 298.15 K (Hartree): -349.932312
Heat capacity at 298.15 K (cal/mol K): 35.665
Atomization energy at 0 K (kcal/mol): -2054.4676035451
Atomization energy at 298.15 K (kcal/mol): -2067.3152228111
Atomization enthalpy at 298.15 K (kcal/mol): -2079.170122839
Atomization free energy at 298.15 K (kcal/mol): -1913.4851565151