Molecule SMILES: CC1=CCC(C)(C1)C#C
Rotational constants A, B, C (GHz): 3.10464, 1.06827, 1.0313
Dipole moment mu (Debye): 0.8538
Isotropic polarizability alpha (Bohr^3): 90.88
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1308.6751
Zero-point vibrational energy (Hartree): 0.180803
Internal energy at 0 K (Hartree): -349.948007
Internal energy at 298.15 K (Hartree): -349.938468
Enthalpy at 298.15 K (Hartree): -349.937524
Free energy at 298.15 K (Hartree): -349.981828
Heat capacity at 298.15 K (cal/mol K): 36.858
Atomization energy at 0 K (kcal/mol): -2085.7037465471
Atomization energy at 298.15 K (kcal/mol): -2098.3831934011
Atomization enthalpy at 298.15 K (kcal/mol): -2110.238093429
Atomization free energy at 298.15 K (kcal/mol): -1944.5568921591