Molecule SMILES: CC1C2OCCC(C)C12
Rotational constants A, B, C (GHz): 1.9689, 1.7753, 1.25418
Dipole moment mu (Debye): 1.314
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1147.3968
Zero-point vibrational energy (Hartree): 0.207159
Internal energy at 0 K (Hartree): -388.286977
Internal energy at 298.15 K (Hartree): -388.278065
Enthalpy at 298.15 K (Hartree): -388.277121
Free energy at 298.15 K (Hartree): -388.320081
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -2161.3919996
Atomization energy at 298.15 K (kcal/mol): -2176.2413725761
Atomization enthalpy at 298.15 K (kcal/mol): -2189.282264614
Atomization free energy at 298.15 K (kcal/mol): -2006.168235815