Molecule SMILES: CC12CC3OCC1CC23
Rotational constants A, B, C (GHz): 2.71631, 1.81602, 1.60366
Dipole moment mu (Debye): 1.4785
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 963.4706
Zero-point vibrational energy (Hartree): 0.184956
Internal energy at 0 K (Hartree): -387.068752
Internal energy at 298.15 K (Hartree): -387.061543
Enthalpy at 298.15 K (Hartree): -387.060599
Free energy at 298.15 K (Hartree): -387.0997
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -2024.7964679891
Atomization energy at 298.15 K (kcal/mol): -2038.937383304
Atomization enthalpy at 298.15 K (kcal/mol): -2050.792283332
Atomization free energy at 298.15 K (kcal/mol): -1881.590756572