Molecule SMILES: CC12OC1(C)C(=O)C2O
Rotational constants A, B, C (GHz): 2.05831, 1.85494, 1.19726
Dipole moment mu (Debye): 1.984
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1067.9597
Zero-point vibrational energy (Hartree): 0.132108
Internal energy at 0 K (Hartree): -458.94686
Internal energy at 298.15 K (Hartree): -458.937406
Enthalpy at 298.15 K (Hartree): -458.936462
Free energy at 298.15 K (Hartree): -458.981044
Heat capacity at 298.15 K (cal/mol K): 34.041
Atomization energy at 0 K (kcal/mol): -1675.6416752631
Atomization energy at 298.15 K (kcal/mol): -1684.818366879
Atomization enthalpy at 298.15 K (kcal/mol): -1694.301282887
Atomization free energy at 298.15 K (kcal/mol): -1560.6964591701