Molecule SMILES: CC1CC(CC#C)C=C1
Rotational constants A, B, C (GHz): 4.77535, 0.82286, 0.74736
Dipole moment mu (Debye): 0.8141
Isotropic polarizability alpha (Bohr^3): 90.95
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1563.7207
Zero-point vibrational energy (Hartree): 0.18173
Internal energy at 0 K (Hartree): -349.940831
Internal energy at 298.15 K (Hartree): -349.931478
Enthalpy at 298.15 K (Hartree): -349.930534
Free energy at 298.15 K (Hartree): -349.975293
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -2081.200741963
Atomization energy at 298.15 K (kcal/mol): -2093.9969054911
Atomization enthalpy at 298.15 K (kcal/mol): -2105.851805519
Atomization free energy at 298.15 K (kcal/mol): -1940.4561208441