Molecule SMILES: CCC1(O)CC(=O)C1O
Rotational constants A, B, C (GHz): 2.35345, 1.23154, 1.14617
Dipole moment mu (Debye): 2.8163
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1197.5656
Zero-point vibrational energy (Hartree): 0.155745
Internal energy at 0 K (Hartree): -460.166095
Internal energy at 298.15 K (Hartree): -460.156199
Enthalpy at 298.15 K (Hartree): -460.155255
Free energy at 298.15 K (Hartree): -460.200623
Heat capacity at 298.15 K (cal/mol K): 36.518
Atomization energy at 0 K (kcal/mol): -1812.8709909641
Atomization energy at 298.15 K (kcal/mol): -1823.5474290901
Atomization enthalpy at 298.15 K (kcal/mol): -1834.2163371081
Atomization free energy at 298.15 K (kcal/mol): -1684.770676195