Molecule SMILES: OC1CC(=O)C(O)C=C1
Rotational constants A, B, C (GHz): 2.2862, 1.60168, 1.39139
Dipole moment mu (Debye): 4.8884
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1008.3343
Zero-point vibrational energy (Hartree): 0.13624
Internal energy at 0 K (Hartree): -458.976927
Internal energy at 298.15 K (Hartree): -458.968753
Enthalpy at 298.15 K (Hartree): -458.967809
Free energy at 298.15 K (Hartree): -459.009741
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1694.5089883661
Atomization energy at 298.15 K (kcal/mol): -1704.488891502
Atomization enthalpy at 298.15 K (kcal/mol): -1713.97180751
Atomization free energy at 298.15 K (kcal/mol): -1578.704084943