Molecule SMILES: C(CO)C#CCCO
Rotational constants A, B, C (GHz): 13.81155, 0.51072, 0.49862
Dipole moment mu (Debye): 0.0006
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 2127.1143
Zero-point vibrational energy (Hartree): 0.151482
Internal energy at 0 K (Hartree): -384.902995
Internal energy at 298.15 K (Hartree): -384.892738
Enthalpy at 298.15 K (Hartree): -384.891794
Free energy at 298.15 K (Hartree): -384.940988
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -1688.297276775
Atomization energy at 298.15 K (kcal/mol): -1697.858631408
Atomization enthalpy at 298.15 K (kcal/mol): -1707.93517093
Atomization free energy at 298.15 K (kcal/mol): -1571.754422768