Molecule SMILES: CC12C3COC1C(=O)C23
Rotational constants A, B, C (GHz): 2.29893, 1.88369, 1.452
Dipole moment mu (Debye): 4.2202
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 968.153
Zero-point vibrational energy (Hartree): 0.136545
Internal energy at 0 K (Hartree): -421.819972
Internal energy at 298.15 K (Hartree): -421.812514
Enthalpy at 298.15 K (Hartree): -421.81157
Free energy at 298.15 K (Hartree): -421.8518
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1732.6941660341
Atomization energy at 298.15 K (kcal/mol): -1743.1239931231
Atomization enthalpy at 298.15 K (kcal/mol): -1752.6069091311
Atomization free energy at 298.15 K (kcal/mol): -1616.5265624091