Molecule SMILES: CC1=CCC(O)(CO)C1
Rotational constants A, B, C (GHz): 3.14955, 1.03257, 1.00164
Dipole moment mu (Debye): 2.2427
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1321.49
Zero-point vibrational energy (Hartree): 0.181397
Internal energy at 0 K (Hartree): -424.243312
Internal energy at 298.15 K (Hartree): -424.233698
Enthalpy at 298.15 K (Hartree): -424.232754
Free energy at 298.15 K (Hartree): -424.277495
Heat capacity at 298.15 K (cal/mol K): 36.623
Atomization energy at 0 K (kcal/mol): -1997.6585862661
Atomization energy at 298.15 K (kcal/mol): -2010.2897149271
Atomization enthalpy at 298.15 K (kcal/mol): -2022.1446149551
Atomization free energy at 298.15 K (kcal/mol): -1856.226842792