Molecule SMILES: OCC(C=O)C#C
Rotational constants A, B, C (GHz): 3.33923, 2.13332, 1.38
Dipole moment mu (Debye): 2.5991
Isotropic polarizability alpha (Bohr^3): 56.74
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 828.3881
Zero-point vibrational energy (Hartree): 0.098546
Internal energy at 0 K (Hartree): -344.416821
Internal energy at 298.15 K (Hartree): -344.408825
Enthalpy at 298.15 K (Hartree): -344.407881
Free energy at 298.15 K (Hartree): -344.449447
Heat capacity at 298.15 K (cal/mol K): 27.275
Atomization energy at 0 K (kcal/mol): -1287.7520069851
Atomization energy at 298.15 K (kcal/mol): -1294.288768238
Atomization enthalpy at 298.15 K (kcal/mol): -1301.400955244
Atomization free energy at 298.15 K (kcal/mol): -1203.710354124