Molecule SMILES: C#CCOC(=O)CO
Rotational constants A, B, C (GHz): 7.41332, 0.88769, 0.80064
Dipole moment mu (Debye): 2.8035
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1332.95
Zero-point vibrational energy (Hartree): 0.103469
Internal energy at 0 K (Hartree): -419.655085
Internal energy at 298.15 K (Hartree): -419.646006
Enthalpy at 298.15 K (Hartree): -419.645062
Free energy at 298.15 K (Hartree): -419.690187
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1396.74090765
Atomization energy at 298.15 K (kcal/mol): -1403.4866294
Atomization enthalpy at 298.15 K (kcal/mol): -1411.191184902
Atomization free energy at 298.15 K (kcal/mol): -1304.869824996