Molecule SMILES: CC#CCCOC=O
Rotational constants A, B, C (GHz): 12.07463, 0.59473, 0.59077
Dipole moment mu (Debye): 4.3665
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1826.028
Zero-point vibrational energy (Hartree): 0.127733
Internal energy at 0 K (Hartree): -383.740502
Internal energy at 298.15 K (Hartree): -383.730899
Enthalpy at 298.15 K (Hartree): -383.729954
Free energy at 298.15 K (Hartree): -383.777829
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1586.6740767521
Atomization energy at 298.15 K (kcal/mol): -1594.8687167831
Atomization enthalpy at 298.15 K (kcal/mol): -1603.758636786
Atomization free energy at 298.15 K (kcal/mol): -1483.0842635231