Molecule SMILES: CC12CC3COC1CC23
Rotational constants A, B, C (GHz): 2.68897, 1.82979, 1.6221
Dipole moment mu (Debye): 1.3749
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 961.8456
Zero-point vibrational energy (Hartree): 0.18498
Internal energy at 0 K (Hartree): -387.068652
Internal energy at 298.15 K (Hartree): -387.061425
Enthalpy at 298.15 K (Hartree): -387.060481
Free energy at 298.15 K (Hartree): -387.099626
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -2024.733717089
Atomization energy at 298.15 K (kcal/mol): -2038.8633372421
Atomization enthalpy at 298.15 K (kcal/mol): -2050.71823727
Atomization free energy at 298.15 K (kcal/mol): -1881.5443209061