Molecule SMILES: CC1CC2(CC3OC23)C1
Rotational constants A, B, C (GHz): 4.44785, 1.01341, 0.97342
Dipole moment mu (Debye): 1.8613
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1306.6615
Zero-point vibrational energy (Hartree): 0.18216
Internal energy at 0 K (Hartree): -387.042656
Internal energy at 298.15 K (Hartree): -387.034321
Enthalpy at 298.15 K (Hartree): -387.033376
Free energy at 298.15 K (Hartree): -387.075661
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -2008.4209931251
Atomization energy at 298.15 K (kcal/mol): -2021.8553333061
Atomization enthalpy at 298.15 K (kcal/mol): -2033.709605825
Atomization free energy at 298.15 K (kcal/mol): -1866.5060677211