Molecule SMILES: OCC1CCCC1C#C
Rotational constants A, B, C (GHz): 2.10953, 1.35517, 0.99446
Dipole moment mu (Debye): 0.7622
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1275.6775
Zero-point vibrational energy (Hartree): 0.182541
Internal energy at 0 K (Hartree): -387.066935
Internal energy at 298.15 K (Hartree): -387.057333
Enthalpy at 298.15 K (Hartree): -387.056388
Free energy at 298.15 K (Hartree): -387.10173
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -2023.6562841361
Atomization energy at 298.15 K (kcal/mol): -2036.2955704141
Atomization enthalpy at 298.15 K (kcal/mol): -2048.149842933
Atomization free energy at 298.15 K (kcal/mol): -1882.864599842