Molecule SMILES: CC12CC3OC(CC13)C2
Rotational constants A, B, C (GHz): 2.78869, 1.84085, 1.61492
Dipole moment mu (Debye): 1.5408
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 952.7827
Zero-point vibrational energy (Hartree): 0.185636
Internal energy at 0 K (Hartree): -387.103878
Internal energy at 298.15 K (Hartree): -387.096924
Enthalpy at 298.15 K (Hartree): -387.09598
Free energy at 298.15 K (Hartree): -387.134597
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -2046.8383491231
Atomization energy at 298.15 K (kcal/mol): -2061.1392792331
Atomization enthalpy at 298.15 K (kcal/mol): -2072.994179261
Atomization free energy at 298.15 K (kcal/mol): -1903.488938145