Molecule SMILES: CC(=O)OCCC#C
Rotational constants A, B, C (GHz): 7.44936, 0.8144, 0.74428
Dipole moment mu (Debye): 1.9138
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1463.297
Zero-point vibrational energy (Hartree): 0.127102
Internal energy at 0 K (Hartree): -383.747084
Internal energy at 298.15 K (Hartree): -383.737654
Enthalpy at 298.15 K (Hartree): -383.73671
Free energy at 298.15 K (Hartree): -383.783093
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1590.80434099
Atomization energy at 298.15 K (kcal/mol): -1599.107540078
Atomization enthalpy at 298.15 K (kcal/mol): -1607.99808759
Atomization free energy at 298.15 K (kcal/mol): -1486.387470899