Molecule SMILES: CC#CCOCCO
Rotational constants A, B, C (GHz): 5.28861, 0.7096, 0.64831
Dipole moment mu (Debye): 2.3019
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1730.8165
Zero-point vibrational energy (Hartree): 0.151007
Internal energy at 0 K (Hartree): -384.897967
Internal energy at 298.15 K (Hartree): -384.887908
Enthalpy at 298.15 K (Hartree): -384.886964
Free energy at 298.15 K (Hartree): -384.9353
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1685.1421615231
Atomization energy at 298.15 K (kcal/mol): -1694.827762938
Atomization enthalpy at 298.15 K (kcal/mol): -1704.90430246
Atomization free energy at 298.15 K (kcal/mol): -1568.185151576