Molecule SMILES: CC1OC2C(C)C(C)C12
Rotational constants A, B, C (GHz): 2.10697, 1.60648, 1.31531
Dipole moment mu (Debye): 1.6335
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1146.4772
Zero-point vibrational energy (Hartree): 0.205494
Internal energy at 0 K (Hartree): -388.26439
Internal energy at 298.15 K (Hartree): -388.25506
Enthalpy at 298.15 K (Hartree): -388.254116
Free energy at 298.15 K (Hartree): -388.298204
Heat capacity at 298.15 K (cal/mol K): 36.029
Atomization energy at 0 K (kcal/mol): -2147.218453817
Atomization energy at 298.15 K (kcal/mol): -2161.805528031
Atomization enthalpy at 298.15 K (kcal/mol): -2174.846420069
Atomization free energy at 298.15 K (kcal/mol): -1992.440221422