Molecule SMILES: CCCCC#CC1CO1
Rotational constants A, B, C (GHz): 7.83866, 0.42901, 0.42233
Dipole moment mu (Debye): 2.1586
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 2616.3389
Zero-point vibrational energy (Hartree): 0.180415
Internal energy at 0 K (Hartree): -387.045856
Internal energy at 298.15 K (Hartree): -387.035285
Enthalpy at 298.15 K (Hartree): -387.034341
Free energy at 298.15 K (Hartree): -387.084249
Heat capacity at 298.15 K (cal/mol K): 36.457
Atomization energy at 0 K (kcal/mol): -2010.4290219251
Atomization energy at 298.15 K (kcal/mol): -2022.4602519821
Atomization enthalpy at 298.15 K (kcal/mol): -2034.31515201
Atomization free energy at 298.15 K (kcal/mol): -1871.8951150131