Molecule SMILES: CCC(=O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.61087, 1.21762, 0.96043
Dipole moment mu (Debye): 3.4077
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1283.8955
Zero-point vibrational energy (Hartree): 0.155822
Internal energy at 0 K (Hartree): -460.16752
Internal energy at 298.15 K (Hartree): -460.157748
Enthalpy at 298.15 K (Hartree): -460.156804
Free energy at 298.15 K (Hartree): -460.202226
Heat capacity at 298.15 K (cal/mol K): 36.392
Atomization energy at 0 K (kcal/mol): -1813.7651912891
Atomization energy at 298.15 K (kcal/mol): -1824.519440531
Atomization enthalpy at 298.15 K (kcal/mol): -1835.188348549
Atomization free energy at 298.15 K (kcal/mol): -1685.7765731221