Molecule SMILES: CC12OC3C(CC1=O)C23
Rotational constants A, B, C (GHz): 2.53364, 2.10088, 1.44114
Dipole moment mu (Debye): 3.3724
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 924.9823
Zero-point vibrational energy (Hartree): 0.135812
Internal energy at 0 K (Hartree): -421.815504
Internal energy at 298.15 K (Hartree): -421.808149
Enthalpy at 298.15 K (Hartree): -421.807204
Free energy at 298.15 K (Hartree): -421.847085
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1729.890455822
Atomization energy at 298.15 K (kcal/mol): -1740.3849163381
Atomization enthalpy at 298.15 K (kcal/mol): -1749.867204837
Atomization free energy at 298.15 K (kcal/mol): -1613.5678574741