Molecule SMILES: OCC1CCC(C1)C#C
Rotational constants A, B, C (GHz): 4.72244, 0.80067, 0.71818
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1572.4554
Zero-point vibrational energy (Hartree): 0.182427
Internal energy at 0 K (Hartree): -387.068416
Internal energy at 298.15 K (Hartree): -387.058866
Enthalpy at 298.15 K (Hartree): -387.057922
Free energy at 298.15 K (Hartree): -387.103779
Heat capacity at 298.15 K (cal/mol K): 35.736
Atomization energy at 0 K (kcal/mol): -2024.5856249651
Atomization energy at 298.15 K (kcal/mol): -2037.2575417111
Atomization enthalpy at 298.15 K (kcal/mol): -2049.112441739
Atomization free energy at 298.15 K (kcal/mol): -1884.150365783