Molecule SMILES: CC1CC2OCC(C)C12
Rotational constants A, B, C (GHz): 1.97442, 1.87305, 1.19828
Dipole moment mu (Debye): 1.5464
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1148.7783
Zero-point vibrational energy (Hartree): 0.207269
Internal energy at 0 K (Hartree): -388.290764
Internal energy at 298.15 K (Hartree): -388.282052
Enthalpy at 298.15 K (Hartree): -388.281108
Free energy at 298.15 K (Hartree): -388.323959
Heat capacity at 298.15 K (cal/mol K): 34.429
Atomization energy at 0 K (kcal/mol): -2163.7683761831
Atomization energy at 298.15 K (kcal/mol): -2178.7432509591
Atomization enthalpy at 298.15 K (kcal/mol): -2191.784142997
Atomization free energy at 298.15 K (kcal/mol): -2008.601715717