Molecule SMILES: COC(=O)CC(O)C#C
Rotational constants A, B, C (GHz): 4.36618, 0.76141, 0.74855
Dipole moment mu (Debye): 2.6693
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1554.8768
Zero-point vibrational energy (Hartree): 0.132262
Internal energy at 0 K (Hartree): -458.95325
Internal energy at 298.15 K (Hartree): -458.942937
Enthalpy at 298.15 K (Hartree): -458.941993
Free energy at 298.15 K (Hartree): -458.989775
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -1679.6514577731
Atomization energy at 298.15 K (kcal/mol): -1688.289119158
Atomization enthalpy at 298.15 K (kcal/mol): -1697.7720351661
Atomization free energy at 298.15 K (kcal/mol): -1566.1752402491