Molecule SMILES: CC1(CCCC=C1)C#C
Rotational constants A, B, C (GHz): 2.39581, 1.35002, 1.25182
Dipole moment mu (Debye): 0.7034
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1171.0251
Zero-point vibrational energy (Hartree): 0.182576
Internal energy at 0 K (Hartree): -349.944464
Internal energy at 298.15 K (Hartree): -349.9355
Enthalpy at 298.15 K (Hartree): -349.934555
Free energy at 298.15 K (Hartree): -349.977545
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -2083.48048216
Atomization energy at 298.15 K (kcal/mol): -2096.5207466891
Atomization enthalpy at 298.15 K (kcal/mol): -2108.375019208
Atomization free energy at 298.15 K (kcal/mol): -1941.8692711121