Molecule SMILES: C#CC1OCCCO1
Rotational constants A, B, C (GHz): 4.74763, 1.52899, 1.22772
Dipole moment mu (Debye): 1.9792
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 969.5627
Zero-point vibrational energy (Hartree): 0.130732
Internal energy at 0 K (Hartree): -383.699595
Internal energy at 298.15 K (Hartree): -383.692384
Enthalpy at 298.15 K (Hartree): -383.69144
Free energy at 298.15 K (Hartree): -383.730904
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1561.004566089
Atomization energy at 298.15 K (kcal/mol): -1570.700207648
Atomization enthalpy at 298.15 K (kcal/mol): -1579.59075516
Atomization free energy at 298.15 K (kcal/mol): -1453.638403698