Molecule SMILES: C#CCOC(=O)C=O
Rotational constants A, B, C (GHz): 4.42412, 1.17027, 1.09021
Dipole moment mu (Debye): 1.5944
Isotropic polarizability alpha (Bohr^3): 57.58
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1063.6184
Zero-point vibrational energy (Hartree): 0.080316
Internal energy at 0 K (Hartree): -418.460937
Internal energy at 298.15 K (Hartree): -418.452697
Enthalpy at 298.15 K (Hartree): -418.451753
Free energy at 298.15 K (Hartree): -418.494939
Heat capacity at 298.15 K (cal/mol K): 27.471
Atomization energy at 0 K (kcal/mol): -1275.2539102321
Atomization energy at 298.15 K (kcal/mol): -1280.749006545
Atomization enthalpy at 298.15 K (kcal/mol): -1287.267570037
Atomization free energy at 298.15 K (kcal/mol): -1196.06352945