Molecule SMILES: CCC#CCOC=O
Rotational constants A, B, C (GHz): 4.24544, 0.78851, 0.70249
Dipole moment mu (Debye): 4.3571
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1585.5426
Zero-point vibrational energy (Hartree): 0.128025
Internal energy at 0 K (Hartree): -383.734631
Internal energy at 298.15 K (Hartree): -383.725253
Enthalpy at 298.15 K (Hartree): -383.724308
Free energy at 298.15 K (Hartree): -383.771884
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1582.989971413
Atomization energy at 298.15 K (kcal/mol): -1591.3258009691
Atomization enthalpy at 298.15 K (kcal/mol): -1600.215720972
Atomization free energy at 298.15 K (kcal/mol): -1479.3537225181