Molecule SMILES: CC12COC(CC1=O)O2
Rotational constants A, B, C (GHz): 2.41108, 1.96286, 1.49227
Dipole moment mu (Debye): 0.9571
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 932.5542
Zero-point vibrational energy (Hartree): 0.136203
Internal energy at 0 K (Hartree): -458.992438
Internal energy at 298.15 K (Hartree): -458.984906
Enthalpy at 298.15 K (Hartree): -458.983962
Free energy at 298.15 K (Hartree): -459.024281
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1704.2422804651
Atomization energy at 298.15 K (kcal/mol): -1714.6250443791
Atomization enthalpy at 298.15 K (kcal/mol): -1724.1079603871
Atomization free energy at 298.15 K (kcal/mol): -1587.8280658031