Molecule SMILES: CC12OC3C(=O)C1C23C
Rotational constants A, B, C (GHz): 2.55026, 1.60858, 1.32471
Dipole moment mu (Debye): 4.1709
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1031.066
Zero-point vibrational energy (Hartree): 0.133969
Internal energy at 0 K (Hartree): -421.787668
Internal energy at 298.15 K (Hartree): -421.779423
Enthalpy at 298.15 K (Hartree): -421.778479
Free energy at 298.15 K (Hartree): -421.820226
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1712.4231152981
Atomization energy at 298.15 K (kcal/mol): -1722.3590928041
Atomization enthalpy at 298.15 K (kcal/mol): -1731.842008812
Atomization free energy at 298.15 K (kcal/mol): -1596.713593243