Molecule SMILES: CC12CC3C1OC3(C)C2
Rotational constants A, B, C (GHz): 3.15376, 1.47665, 1.44264
Dipole moment mu (Debye): 1.5165
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1048.2618
Zero-point vibrational energy (Hartree): 0.182844
Internal energy at 0 K (Hartree): -387.067395
Internal energy at 298.15 K (Hartree): -387.05948
Enthalpy at 298.15 K (Hartree): -387.058536
Free energy at 298.15 K (Hartree): -387.099066
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -2023.944938276
Atomization energy at 298.15 K (kcal/mol): -2037.6428322371
Atomization enthalpy at 298.15 K (kcal/mol): -2049.497732265
Atomization free energy at 298.15 K (kcal/mol): -1881.1929158661