Molecule SMILES: CC(OC=O)C(O)C#C
Rotational constants A, B, C (GHz): 2.07558, 1.30246, 0.84032
Dipole moment mu (Debye): 3.6348
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1323.8975
Zero-point vibrational energy (Hartree): 0.131443
Internal energy at 0 K (Hartree): -458.9448
Internal energy at 298.15 K (Hartree): -458.934515
Enthalpy at 298.15 K (Hartree): -458.933571
Free energy at 298.15 K (Hartree): -458.980693
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -1674.3490067231
Atomization energy at 298.15 K (kcal/mol): -1683.00423836
Atomization enthalpy at 298.15 K (kcal/mol): -1692.487154368
Atomization free energy at 298.15 K (kcal/mol): -1560.476203511