Molecule SMILES: C#CCOCC(=O)CO
Rotational constants A, B, C (GHz): 6.75588, 0.57304, 0.53558
Dipole moment mu (Debye): 4.8607
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1964.5412
Zero-point vibrational energy (Hartree): 0.130451
Internal energy at 0 K (Hartree): -458.904571
Internal energy at 298.15 K (Hartree): -458.89396
Enthalpy at 298.15 K (Hartree): -458.893016
Free energy at 298.15 K (Hartree): -458.941936
Heat capacity at 298.15 K (cal/mol K): 35.585
Atomization energy at 0 K (kcal/mol): -1649.104947162
Atomization energy at 298.15 K (kcal/mol): -1657.555610865
Atomization enthalpy at 298.15 K (kcal/mol): -1667.038526873
Atomization free energy at 298.15 K (kcal/mol): -1536.155837198