Molecule SMILES: C1C2CC3COCC13O2
Rotational constants A, B, C (GHz): 3.20087, 1.71507, 1.41426
Dipole moment mu (Debye): 1.8292
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 955.2311
Zero-point vibrational energy (Hartree): 0.162449
Internal energy at 0 K (Hartree): -422.991707
Internal energy at 298.15 K (Hartree): -422.984956
Enthalpy at 298.15 K (Hartree): -422.984012
Free energy at 298.15 K (Hartree): -423.022764
Heat capacity at 298.15 K (cal/mol K): 27.875
Atomization energy at 0 K (kcal/mol): -1840.1168042351
Atomization energy at 298.15 K (kcal/mol): -1852.7673856751
Atomization enthalpy at 298.15 K (kcal/mol): -1863.436293693
Atomization free energy at 298.15 K (kcal/mol): -1710.0944293991