Molecule SMILES: CCC1(CC=CC1)C#C
Rotational constants A, B, C (GHz): 2.25795, 1.40445, 1.13638
Dipole moment mu (Debye): 0.5721
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1205.8207
Zero-point vibrational energy (Hartree): 0.181599
Internal energy at 0 K (Hartree): -349.938538
Internal energy at 298.15 K (Hartree): -349.929226
Enthalpy at 298.15 K (Hartree): -349.928281
Free energy at 298.15 K (Hartree): -349.972325
Heat capacity at 298.15 K (cal/mol K): 35.955
Atomization energy at 0 K (kcal/mol): -2079.761863826
Atomization energy at 298.15 K (kcal/mol): -2092.5837552231
Atomization enthalpy at 298.15 K (kcal/mol): -2104.438027742
Atomization free energy at 298.15 K (kcal/mol): -1938.5936741321