Molecule SMILES: CC(OC=O)C#C
Rotational constants A, B, C (GHz): 4.20358, 1.79572, 1.32715
Dipole moment mu (Debye): 3.9195
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 865.6651
Zero-point vibrational energy (Hartree): 0.098627
Internal energy at 0 K (Hartree): -344.439723
Internal energy at 298.15 K (Hartree): -344.431893
Enthalpy at 298.15 K (Hartree): -344.430949
Free energy at 298.15 K (Hartree): -344.472302
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1302.1232181031
Atomization energy at 298.15 K (kcal/mol): -1308.76414585
Atomization enthalpy at 298.15 K (kcal/mol): -1315.876332856
Atomization free energy at 298.15 K (kcal/mol): -1218.052072319