Molecule SMILES: CC12CC3COC1(C)C23
Rotational constants A, B, C (GHz): 2.43806, 1.95244, 1.34011
Dipole moment mu (Debye): 1.4499
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1036.9518
Zero-point vibrational energy (Hartree): 0.182904
Internal energy at 0 K (Hartree): -387.074655
Internal energy at 298.15 K (Hartree): -387.066436
Enthalpy at 298.15 K (Hartree): -387.065491
Free energy at 298.15 K (Hartree): -387.106726
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -2028.5006536161
Atomization energy at 298.15 K (kcal/mol): -2042.0077848411
Atomization enthalpy at 298.15 K (kcal/mol): -2053.86205736
Atomization free energy at 298.15 K (kcal/mol): -1885.999634806