Molecule SMILES: CC12COC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.45626, 1.927, 1.53259
Dipole moment mu (Debye): 3.25
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 928.2236
Zero-point vibrational energy (Hartree): 0.136224
Internal energy at 0 K (Hartree): -421.82028
Internal energy at 298.15 K (Hartree): -421.812863
Enthalpy at 298.15 K (Hartree): -421.811919
Free energy at 298.15 K (Hartree): -421.851931
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1732.8874388061
Atomization energy at 298.15 K (kcal/mol): -1743.342993764
Atomization enthalpy at 298.15 K (kcal/mol): -1752.825909772
Atomization free energy at 298.15 K (kcal/mol): -1616.608766088