Molecule SMILES: CC1OC(C)(CO)C=C1
Rotational constants A, B, C (GHz): 2.46991, 1.36004, 1.11227
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1207.0375
Zero-point vibrational energy (Hartree): 0.181151
Internal energy at 0 K (Hartree): -424.2387
Internal energy at 298.15 K (Hartree): -424.22924
Enthalpy at 298.15 K (Hartree): -424.228296
Free energy at 298.15 K (Hartree): -424.272698
Heat capacity at 298.15 K (cal/mol K): 36.154
Atomization energy at 0 K (kcal/mol): -1994.7645147581
Atomization energy at 298.15 K (kcal/mol): -2007.492279805
Atomization enthalpy at 298.15 K (kcal/mol): -2019.347179833
Atomization free energy at 298.15 K (kcal/mol): -1853.2166821191