Molecule SMILES: OCCCC1OC1C#C
Rotational constants A, B, C (GHz): 3.63072, 0.66718, 0.60091
Dipole moment mu (Debye): 2.7084
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1825.4881
Zero-point vibrational energy (Hartree): 0.156144
Internal energy at 0 K (Hartree): -422.962212
Internal energy at 298.15 K (Hartree): -422.952075
Enthalpy at 298.15 K (Hartree): -422.951131
Free energy at 298.15 K (Hartree): -422.998483
Heat capacity at 298.15 K (cal/mol K): 35.886
Atomization energy at 0 K (kcal/mol): -1821.6084262801
Atomization energy at 298.15 K (kcal/mol): -1832.1342622461
Atomization enthalpy at 298.15 K (kcal/mol): -1842.803170264
Atomization free energy at 298.15 K (kcal/mol): -1694.85788337