Molecule SMILES: CCC1CC(C1)C#C
Rotational constants A, B, C (GHz): 6.62484, 0.96734, 0.91013
Dipole moment mu (Debye): 0.9084
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1318.8194
Zero-point vibrational energy (Hartree): 0.176002
Internal energy at 0 K (Hartree): -311.832788
Internal energy at 298.15 K (Hartree): -311.823946
Enthalpy at 298.15 K (Hartree): -311.823002
Free energy at 298.15 K (Hartree): -311.866221
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1917.250838024
Atomization energy at 298.15 K (kcal/mol): -1929.478478398
Atomization enthalpy at 298.15 K (kcal/mol): -1940.74100993
Atomization free energy at 298.15 K (kcal/mol): -1784.987628549