Molecule SMILES: COC1OC(CO)C=C1
Rotational constants A, B, C (GHz): 2.33888, 1.35504, 0.97856
Dipole moment mu (Debye): 1.9727
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1245.8742
Zero-point vibrational energy (Hartree): 0.158467
Internal energy at 0 K (Hartree): -460.154815
Internal energy at 298.15 K (Hartree): -460.145689
Enthalpy at 298.15 K (Hartree): -460.144745
Free energy at 298.15 K (Hartree): -460.189329
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1805.7926894441
Atomization energy at 298.15 K (kcal/mol): -1816.9523095
Atomization enthalpy at 298.15 K (kcal/mol): -1827.621217518
Atomization free energy at 298.15 K (kcal/mol): -1677.683589549