Molecule SMILES: CC1COC(CO)C=C1
Rotational constants A, B, C (GHz): 3.09034, 1.09146, 0.96937
Dipole moment mu (Debye): 2.539
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1313.7293
Zero-point vibrational energy (Hartree): 0.183167
Internal energy at 0 K (Hartree): -424.232331
Internal energy at 298.15 K (Hartree): -424.223333
Enthalpy at 298.15 K (Hartree): -424.222389
Free energy at 298.15 K (Hartree): -424.266058
Heat capacity at 298.15 K (cal/mol K): 34.416
Atomization energy at 0 K (kcal/mol): -1990.7679099371
Atomization energy at 298.15 K (kcal/mol): -2003.7855841421
Atomization enthalpy at 298.15 K (kcal/mol): -2015.6404841701
Atomization free energy at 298.15 K (kcal/mol): -1849.050022359