Molecule SMILES: CC1=C(COCC1)CO
Rotational constants A, B, C (GHz): 2.14969, 1.39751, 0.93054
Dipole moment mu (Debye): 2.512
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1305.1807
Zero-point vibrational energy (Hartree): 0.18264
Internal energy at 0 K (Hartree): -424.230716
Internal energy at 298.15 K (Hartree): -424.221239
Enthalpy at 298.15 K (Hartree): -424.220295
Free energy at 298.15 K (Hartree): -424.265389
Heat capacity at 298.15 K (cal/mol K): 35.065
Atomization energy at 0 K (kcal/mol): -1989.754482902
Atomization energy at 298.15 K (kcal/mol): -2002.4715802961
Atomization enthalpy at 298.15 K (kcal/mol): -2014.3264803241
Atomization free energy at 298.15 K (kcal/mol): -1848.6302188381