Molecule SMILES: C#CCC12OC3C1OC23
Rotational constants A, B, C (GHz): 3.80443, 1.22267, 1.13356
Dipole moment mu (Debye): 0.3355
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1083.21
Zero-point vibrational energy (Hartree): 0.109637
Internal energy at 0 K (Hartree): -420.46862
Internal energy at 298.15 K (Hartree): -420.461065
Enthalpy at 298.15 K (Hartree): -420.460121
Free energy at 298.15 K (Hartree): -420.501099
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1512.5602437801
Atomization energy at 298.15 K (kcal/mol): -1521.1520970081
Atomization enthalpy at 298.15 K (kcal/mol): -1529.4490210061
Atomization free energy at 298.15 K (kcal/mol): -1410.172110286