Molecule SMILES: OCCC1CCC1C#C
Rotational constants A, B, C (GHz): 2.27691, 1.01801, 0.76734
Dipole moment mu (Debye): 1.9442
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1517.355
Zero-point vibrational energy (Hartree): 0.181099
Internal energy at 0 K (Hartree): -387.04043
Internal energy at 298.15 K (Hartree): -387.030496
Enthalpy at 298.15 K (Hartree): -387.029552
Free energy at 298.15 K (Hartree): -387.075742
Heat capacity at 298.15 K (cal/mol K): 36.598
Atomization energy at 0 K (kcal/mol): -2007.0241580911
Atomization energy at 298.15 K (kcal/mol): -2019.4551113811
Atomization enthalpy at 298.15 K (kcal/mol): -2031.310011409
Atomization free energy at 298.15 K (kcal/mol): -1866.5568959501