Molecule SMILES: CCC(C#C)C1CCC1
Rotational constants A, B, C (GHz): 2.46015, 1.07583, 0.79214
Dipole moment mu (Debye): 0.6164
Isotropic polarizability alpha (Bohr^3): 92.02
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1519.8307
Zero-point vibrational energy (Hartree): 0.204403
Internal energy at 0 K (Hartree): -351.119717
Internal energy at 298.15 K (Hartree): -351.109551
Enthalpy at 298.15 K (Hartree): -351.108607
Free energy at 298.15 K (Hartree): -351.155103
Heat capacity at 298.15 K (cal/mol K): 37.938
Atomization energy at 0 K (kcal/mol): -2193.110697023
Atomization energy at 298.15 K (kcal/mol): -2207.1738012221
Atomization enthalpy at 298.15 K (kcal/mol): -2220.21469326
Atomization free energy at 298.15 K (kcal/mol): -2039.5749324481