Molecule SMILES: CC12OCC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.40007, 1.99245, 1.55136
Dipole moment mu (Debye): 3.721
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 924.7971
Zero-point vibrational energy (Hartree): 0.136187
Internal energy at 0 K (Hartree): -421.823243
Internal energy at 298.15 K (Hartree): -421.815805
Enthalpy at 298.15 K (Hartree): -421.814861
Free energy at 298.15 K (Hartree): -421.854907
Heat capacity at 298.15 K (cal/mol K): 29.091
Atomization energy at 0 K (kcal/mol): -1734.7467479731
Atomization energy at 298.15 K (kcal/mol): -1745.1891252421
Atomization enthalpy at 298.15 K (kcal/mol): -1754.67204125
Atomization free energy at 298.15 K (kcal/mol): -1618.4762328721