Molecule SMILES: CC1(O)C(O)CC1C=O
Rotational constants A, B, C (GHz): 2.59046, 1.19038, 1.03492
Dipole moment mu (Debye): 2.5839
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1217.8096
Zero-point vibrational energy (Hartree): 0.15562
Internal energy at 0 K (Hartree): -460.158458
Internal energy at 298.15 K (Hartree): -460.148456
Enthalpy at 298.15 K (Hartree): -460.147512
Free energy at 298.15 K (Hartree): -460.193483
Heat capacity at 298.15 K (cal/mol K): 36.438
Atomization energy at 0 K (kcal/mol): -1808.0787047311
Atomization energy at 298.15 K (kcal/mol): -1818.688626903
Atomization enthalpy at 298.15 K (kcal/mol): -1829.357534921
Atomization free energy at 298.15 K (kcal/mol): -1680.2902619351