Molecule SMILES: C(COC=O)C#CCO
Rotational constants A, B, C (GHz): 6.5939, 0.43527, 0.42129
Dipole moment mu (Debye): 4.878
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 2449.4227
Zero-point vibrational energy (Hartree): 0.132854
Internal energy at 0 K (Hartree): -458.942752
Internal energy at 298.15 K (Hartree): -458.932205
Enthalpy at 298.15 K (Hartree): -458.931261
Free energy at 298.15 K (Hartree): -458.981739
Heat capacity at 298.15 K (cal/mol K): 34.321
Atomization energy at 0 K (kcal/mol): -1673.0638682911
Atomization energy at 298.15 K (kcal/mol): -1681.5546925701
Atomization enthalpy at 298.15 K (kcal/mol): -1691.0376085781
Atomization free energy at 298.15 K (kcal/mol): -1561.132577925