Molecule SMILES: CC1C2OC(C)C(C)C12
Rotational constants A, B, C (GHz): 2.24535, 1.52038, 1.324
Dipole moment mu (Debye): 1.3162
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1147.0784
Zero-point vibrational energy (Hartree): 0.206078
Internal energy at 0 K (Hartree): -388.285348
Internal energy at 298.15 K (Hartree): -388.276179
Enthalpy at 298.15 K (Hartree): -388.275235
Free energy at 298.15 K (Hartree): -388.318747
Heat capacity at 298.15 K (cal/mol K): 36.015
Atomization energy at 0 K (kcal/mol): -2160.369787439
Atomization energy at 298.15 K (kcal/mol): -2175.057890602
Atomization enthalpy at 298.15 K (kcal/mol): -2188.09878264
Atomization free energy at 298.15 K (kcal/mol): -2005.331138809