Molecule SMILES: CC1(O)CC(O)CC1=O
Rotational constants A, B, C (GHz): 2.31907, 1.51637, 1.23926
Dipole moment mu (Debye): 2.8411
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1089.2916
Zero-point vibrational energy (Hartree): 0.157486
Internal energy at 0 K (Hartree): -460.195538
Internal energy at 298.15 K (Hartree): -460.186335
Enthalpy at 298.15 K (Hartree): -460.185391
Free energy at 298.15 K (Hartree): -460.22951
Heat capacity at 298.15 K (cal/mol K): 35.169
Atomization energy at 0 K (kcal/mol): -1831.3467384511
Atomization energy at 298.15 K (kcal/mol): -1842.458040314
Atomization enthalpy at 298.15 K (kcal/mol): -1853.126948332
Atomization free energy at 298.15 K (kcal/mol): -1702.8975286781