Molecule SMILES: OCC1OCOC1C#C
Rotational constants A, B, C (GHz): 2.24124, 1.45941, 1.02973
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1163.2253
Zero-point vibrational energy (Hartree): 0.134861
Internal energy at 0 K (Hartree): -458.912079
Internal energy at 298.15 K (Hartree): -458.90311
Enthalpy at 298.15 K (Hartree): -458.902166
Free energy at 298.15 K (Hartree): -458.946812
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1653.8162847341
Atomization energy at 298.15 K (kcal/mol): -1663.2973182151
Atomization enthalpy at 298.15 K (kcal/mol): -1672.7802342231
Atomization free energy at 298.15 K (kcal/mol): -1539.2155710821