Molecule SMILES: OC(C#C)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.62282, 1.21388, 0.91694
Dipole moment mu (Debye): 3.1038
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1234.8907
Zero-point vibrational energy (Hartree): 0.108969
Internal energy at 0 K (Hartree): -457.70278
Internal energy at 298.15 K (Hartree): -457.693703
Enthalpy at 298.15 K (Hartree): -457.692759
Free energy at 298.15 K (Hartree): -457.737577
Heat capacity at 298.15 K (cal/mol K): 32.186
Atomization energy at 0 K (kcal/mol): -1522.8218984571
Atomization energy at 298.15 K (kcal/mol): -1530.458055478
Atomization enthalpy at 298.15 K (kcal/mol): -1538.754979476
Atomization free energy at 298.15 K (kcal/mol): -1421.6323071531