Molecule SMILES: CC(C=O)C#CCO
Rotational constants A, B, C (GHz): 3.79068, 0.87543, 0.73757
Dipole moment mu (Debye): 2.4922
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1485.7008
Zero-point vibrational energy (Hartree): 0.127239
Internal energy at 0 K (Hartree): -383.713029
Internal energy at 298.15 K (Hartree): -383.703333
Enthalpy at 298.15 K (Hartree): -383.702389
Free energy at 298.15 K (Hartree): -383.749856
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -1569.4345219951
Atomization energy at 298.15 K (kcal/mol): -1577.570803689
Atomization enthalpy at 298.15 K (kcal/mol): -1586.461351201
Atomization free energy at 298.15 K (kcal/mol): -1465.530954266