Molecule SMILES: CC12CC3COC3C1O2
Rotational constants A, B, C (GHz): 3.64281, 1.45432, 1.27387
Dipole moment mu (Debye): 3.1236
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1041.613
Zero-point vibrational energy (Hartree): 0.160235
Internal energy at 0 K (Hartree): -423.004601
Internal energy at 298.15 K (Hartree): -422.997089
Enthalpy at 298.15 K (Hartree): -422.996145
Free energy at 298.15 K (Hartree): -423.036272
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1848.2079052811
Atomization energy at 298.15 K (kcal/mol): -1860.3809523721
Atomization enthalpy at 298.15 K (kcal/mol): -1871.0498603901
Atomization free energy at 298.15 K (kcal/mol): -1718.5708209711