Molecule SMILES: CCCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.86847, 1.37172, 1.05102
Dipole moment mu (Debye): 0.6675
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1203.6349
Zero-point vibrational energy (Hartree): 0.175123
Internal energy at 0 K (Hartree): -311.832508
Internal energy at 298.15 K (Hartree): -311.823292
Enthalpy at 298.15 K (Hartree): -311.822347
Free energy at 298.15 K (Hartree): -311.866293
Heat capacity at 298.15 K (cal/mol K): 34.387
Atomization energy at 0 K (kcal/mol): -1917.075135504
Atomization energy at 298.15 K (kcal/mol): -1929.068087512
Atomization enthalpy at 298.15 K (kcal/mol): -1940.329991535
Atomization free energy at 298.15 K (kcal/mol): -1785.032809197