Molecule SMILES: CCC12CC3OC1(C)C23
Rotational constants A, B, C (GHz): 2.51875, 1.56608, 1.21344
Dipole moment mu (Debye): 1.7554
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1129.3099
Zero-point vibrational energy (Hartree): 0.181493
Internal energy at 0 K (Hartree): -387.037458
Internal energy at 298.15 K (Hartree): -387.028709
Enthalpy at 298.15 K (Hartree): -387.027765
Free energy at 298.15 K (Hartree): -387.070672
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -2005.1592013431
Atomization energy at 298.15 K (kcal/mol): -2018.3337527981
Atomization enthalpy at 298.15 K (kcal/mol): -2030.188652826
Atomization free energy at 298.15 K (kcal/mol): -1863.3754253201