Molecule SMILES: C#CC1CCCCC=C1
Rotational constants A, B, C (GHz): 3.13188, 1.1379, 0.88432
Dipole moment mu (Debye): 0.9899
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1343.5077
Zero-point vibrational energy (Hartree): 0.183502
Internal energy at 0 K (Hartree): -349.935391
Internal energy at 298.15 K (Hartree): -349.92664
Enthalpy at 298.15 K (Hartree): -349.925695
Free energy at 298.15 K (Hartree): -349.968693
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -2077.787093003
Atomization energy at 298.15 K (kcal/mol): -2090.9610169491
Atomization enthalpy at 298.15 K (kcal/mol): -2102.815289468
Atomization free energy at 298.15 K (kcal/mol): -1936.314561444