Molecule SMILES: CC1(C=C(CO1)CO)C
Rotational constants A, B, C (GHz): 2.96999, 1.03415, 0.92963
Dipole moment mu (Debye): 2.2662
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1377.1034
Zero-point vibrational energy (Hartree): 0.179992
Internal energy at 0 K (Hartree): -424.234087
Internal energy at 298.15 K (Hartree): -424.224002
Enthalpy at 298.15 K (Hartree): -424.223057
Free energy at 298.15 K (Hartree): -424.269187
Heat capacity at 298.15 K (cal/mol K): 36.946
Atomization energy at 0 K (kcal/mol): -1991.8698157411
Atomization energy at 298.15 K (kcal/mol): -2004.205387663
Atomization enthalpy at 298.15 K (kcal/mol): -2016.059660182
Atomization free energy at 298.15 K (kcal/mol): -1851.01349802