Molecule SMILES: COC(C#C)C(=O)CO
Rotational constants A, B, C (GHz): 1.84728, 1.29644, 0.96498
Dipole moment mu (Debye): 2.2779
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1291.3963
Zero-point vibrational energy (Hartree): 0.131114
Internal energy at 0 K (Hartree): -458.915821
Internal energy at 298.15 K (Hartree): -458.905439
Enthalpy at 298.15 K (Hartree): -458.904495
Free energy at 298.15 K (Hartree): -458.952207
Heat capacity at 298.15 K (cal/mol K): 35.774
Atomization energy at 0 K (kcal/mol): -1656.1644234121
Atomization energy at 298.15 K (kcal/mol): -1664.7587866761
Atomization enthalpy at 298.15 K (kcal/mol): -1674.241702684
Atomization free energy at 298.15 K (kcal/mol): -1542.600982137