Molecule SMILES: COC1(CC1)COC=O
Rotational constants A, B, C (GHz): 2.64557, 1.09652, 0.90265
Dipole moment mu (Debye): 4.9899
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1335.7236
Zero-point vibrational energy (Hartree): 0.15668
Internal energy at 0 K (Hartree): -460.154141
Internal energy at 298.15 K (Hartree): -460.144477
Enthalpy at 298.15 K (Hartree): -460.143532
Free energy at 298.15 K (Hartree): -460.189404
Heat capacity at 298.15 K (cal/mol K): 34.356
Atomization energy at 0 K (kcal/mol): -1805.3697483781
Atomization energy at 298.15 K (kcal/mol): -1816.191768592
Atomization enthalpy at 298.15 K (kcal/mol): -1826.860049101
Atomization free energy at 298.15 K (kcal/mol): -1677.730652724