Molecule SMILES: C1C=CCC1(CO)CO
Rotational constants A, B, C (GHz): 2.50699, 1.2846, 1.1601
Dipole moment mu (Debye): 3.1304
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1181.4849
Zero-point vibrational energy (Hartree): 0.183168
Internal energy at 0 K (Hartree): -424.230296
Internal energy at 298.15 K (Hartree): -424.221263
Enthalpy at 298.15 K (Hartree): -424.220319
Free energy at 298.15 K (Hartree): -424.263862
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1989.4909291221
Atomization energy at 298.15 K (kcal/mol): -2002.486640512
Atomization enthalpy at 298.15 K (kcal/mol): -2014.34154054
Atomization free energy at 298.15 K (kcal/mol): -1847.6720125951