Molecule SMILES: CC1CC(C)C(=C1)C#C
Rotational constants A, B, C (GHz): 2.68692, 1.18107, 0.88134
Dipole moment mu (Debye): 0.7221
Isotropic polarizability alpha (Bohr^3): 95.37
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1376.6058
Zero-point vibrational energy (Hartree): 0.181423
Internal energy at 0 K (Hartree): -349.953079
Internal energy at 298.15 K (Hartree): -349.943563
Enthalpy at 298.15 K (Hartree): -349.942619
Free energy at 298.15 K (Hartree): -349.987113
Heat capacity at 298.15 K (cal/mol K): 36.4
Atomization energy at 0 K (kcal/mol): -2088.886472195
Atomization energy at 298.15 K (kcal/mol): -2101.5803517561
Atomization enthalpy at 298.15 K (kcal/mol): -2113.435251784
Atomization free energy at 298.15 K (kcal/mol): -1947.8732772241