Molecule SMILES: CC#CCOC(=O)CO
Rotational constants A, B, C (GHz): 6.01156, 0.55147, 0.50994
Dipole moment mu (Debye): 3.4883
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 2099.4376
Zero-point vibrational energy (Hartree): 0.131817
Internal energy at 0 K (Hartree): -458.956139
Internal energy at 298.15 K (Hartree): -458.945189
Enthalpy at 298.15 K (Hartree): -458.944245
Free energy at 298.15 K (Hartree): -458.995572
Heat capacity at 298.15 K (cal/mol K): 35.388
Atomization energy at 0 K (kcal/mol): -1681.4643312741
Atomization energy at 298.15 K (kcal/mol): -1689.7022694261
Atomization enthalpy at 298.15 K (kcal/mol): -1699.1851854341
Atomization free energy at 298.15 K (kcal/mol): -1569.812909922