Molecule SMILES: CCC(OC)C(O)C#C
Rotational constants A, B, C (GHz): 2.15115, 1.22081, 0.83279
Dipole moment mu (Debye): 2.0359
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1421.9522
Zero-point vibrational energy (Hartree): 0.178138
Internal energy at 0 K (Hartree): -424.176888
Internal energy at 298.15 K (Hartree): -424.165582
Enthalpy at 298.15 K (Hartree): -424.164638
Free energy at 298.15 K (Hartree): -424.213539
Heat capacity at 298.15 K (cal/mol K): 40.069
Atomization energy at 0 K (kcal/mol): -1955.9769284501
Atomization energy at 298.15 K (kcal/mol): -1967.546311883
Atomization enthalpy at 298.15 K (kcal/mol): -1979.4012119111
Atomization free energy at 298.15 K (kcal/mol): -1816.0938771881