Molecule SMILES: CC1(O)CC(C=O)C1O
Rotational constants A, B, C (GHz): 2.5347, 1.34499, 1.24037
Dipole moment mu (Debye): 1.7738
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1106.3283
Zero-point vibrational energy (Hartree): 0.156838
Internal energy at 0 K (Hartree): -460.163389
Internal energy at 298.15 K (Hartree): -460.154017
Enthalpy at 298.15 K (Hartree): -460.153073
Free energy at 298.15 K (Hartree): -460.197108
Heat capacity at 298.15 K (cal/mol K): 35.34
Atomization energy at 0 K (kcal/mol): -1811.1729516101
Atomization energy at 298.15 K (kcal/mol): -1822.1782044521
Atomization enthalpy at 298.15 K (kcal/mol): -1832.8471124701
Atomization free energy at 298.15 K (kcal/mol): -1682.56498206