Molecule SMILES: CC1OC(=O)C(O)C=C1
Rotational constants A, B, C (GHz): 3.05208, 1.37458, 0.99765
Dipole moment mu (Debye): 3.9075
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1165.0694
Zero-point vibrational energy (Hartree): 0.135293
Internal energy at 0 K (Hartree): -459.004676
Internal energy at 298.15 K (Hartree): -458.996388
Enthalpy at 298.15 K (Hartree): -458.995443
Free energy at 298.15 K (Hartree): -459.037774
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1711.9217356071
Atomization energy at 298.15 K (kcal/mol): -1721.830102717
Atomization enthalpy at 298.15 K (kcal/mol): -1731.312391216
Atomization free energy at 298.15 K (kcal/mol): -1596.2950447401