Molecule SMILES: CC1=C(C)C(=O)C(O)C1
Rotational constants A, B, C (GHz): 2.3309, 1.50215, 0.95155
Dipole moment mu (Debye): 3.5542
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1240.5025
Zero-point vibrational energy (Hartree): 0.157705
Internal energy at 0 K (Hartree): -423.079617
Internal energy at 298.15 K (Hartree): -423.070043
Enthalpy at 298.15 K (Hartree): -423.069098
Free energy at 298.15 K (Hartree): -423.114317
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1895.2811204251
Atomization energy at 298.15 K (kcal/mol): -1906.1602439581
Atomization enthalpy at 298.15 K (kcal/mol): -1916.828524467
Atomization free energy at 298.15 K (kcal/mol): -1767.5447608761