Molecule SMILES: CC(O)C(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.83492, 0.80174, 0.71864
Dipole moment mu (Debye): 1.1996
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1576.2175
Zero-point vibrational energy (Hartree): 0.156138
Internal energy at 0 K (Hartree): -460.156411
Internal energy at 298.15 K (Hartree): -460.146567
Enthalpy at 298.15 K (Hartree): -460.145623
Free energy at 298.15 K (Hartree): -460.19254
Heat capacity at 298.15 K (cal/mol K): 34.93
Atomization energy at 0 K (kcal/mol): -1806.7941938081
Atomization energy at 298.15 K (kcal/mol): -1817.503262402
Atomization enthalpy at 298.15 K (kcal/mol): -1828.17217042
Atomization free energy at 298.15 K (kcal/mol): -1679.6985209481