Molecule SMILES: CC12OC3CC(=O)C1C23
Rotational constants A, B, C (GHz): 3.06053, 1.60404, 1.30723
Dipole moment mu (Debye): 3.4999
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 998.5635
Zero-point vibrational energy (Hartree): 0.135966
Internal energy at 0 K (Hartree): -421.822595
Internal energy at 298.15 K (Hartree): -421.815297
Enthalpy at 298.15 K (Hartree): -421.814353
Free energy at 298.15 K (Hartree): -421.854149
Heat capacity at 298.15 K (cal/mol K): 29.034
Atomization energy at 0 K (kcal/mol): -1734.340122141
Atomization energy at 298.15 K (kcal/mol): -1744.87035067
Atomization enthalpy at 298.15 K (kcal/mol): -1754.353266678
Atomization free energy at 298.15 K (kcal/mol): -1618.0005810501