Molecule SMILES: COC(=O)C#CCCO
Rotational constants A, B, C (GHz): 7.06232, 0.49476, 0.46641
Dipole moment mu (Debye): 0.9577
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2269.5277
Zero-point vibrational energy (Hartree): 0.1331
Internal energy at 0 K (Hartree): -458.956188
Internal energy at 298.15 K (Hartree): -458.945582
Enthalpy at 298.15 K (Hartree): -458.944637
Free energy at 298.15 K (Hartree): -458.993973
Heat capacity at 298.15 K (cal/mol K): 34.821
Atomization energy at 0 K (kcal/mol): -1681.4950792151
Atomization energy at 298.15 K (kcal/mol): -1689.948880463
Atomization enthalpy at 298.15 K (kcal/mol): -1699.431168962
Atomization free energy at 298.15 K (kcal/mol): -1568.809523031