Molecule SMILES: OC1CC(O)C(O)C=C1
Rotational constants A, B, C (GHz): 2.57, 1.31525, 1.01752
Dipole moment mu (Debye): 3.132
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1193.693
Zero-point vibrational energy (Hartree): 0.159739
Internal energy at 0 K (Hartree): -460.166072
Internal energy at 298.15 K (Hartree): -460.157349
Enthalpy at 298.15 K (Hartree): -460.156405
Free energy at 298.15 K (Hartree): -460.199131
Heat capacity at 298.15 K (cal/mol K): 34.102
Atomization energy at 0 K (kcal/mol): -1812.8565582571
Atomization energy at 298.15 K (kcal/mol): -1824.2690644401
Atomization enthalpy at 298.15 K (kcal/mol): -1834.9379724581
Atomization free energy at 298.15 K (kcal/mol): -1683.834432767