Molecule SMILES: C#CCC(=O)OCCO
Rotational constants A, B, C (GHz): 2.05541, 1.17011, 0.78656
Dipole moment mu (Debye): 1.662
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1418.8669
Zero-point vibrational energy (Hartree): 0.132726
Internal energy at 0 K (Hartree): -458.954017
Internal energy at 298.15 K (Hartree): -458.943963
Enthalpy at 298.15 K (Hartree): -458.943019
Free energy at 298.15 K (Hartree): -458.99132
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1680.1327571761
Atomization energy at 298.15 K (kcal/mol): -1688.932943392
Atomization enthalpy at 298.15 K (kcal/mol): -1698.4158594
Atomization free energy at 298.15 K (kcal/mol): -1567.144741654