Molecule SMILES: C#CCOCCOC=O
Rotational constants A, B, C (GHz): 2.42803, 0.87551, 0.67417
Dipole moment mu (Debye): 4.5326
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1606.3385
Zero-point vibrational energy (Hartree): 0.132216
Internal energy at 0 K (Hartree): -458.92943
Internal energy at 298.15 K (Hartree): -458.919435
Enthalpy at 298.15 K (Hartree): -458.918491
Free energy at 298.15 K (Hartree): -458.96621
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -1664.7041933931
Atomization energy at 298.15 K (kcal/mol): -1673.5414026401
Atomization enthalpy at 298.15 K (kcal/mol): -1683.024318648
Atomization free energy at 298.15 K (kcal/mol): -1551.387990664