Molecule SMILES: CC1C2COC(C)C12C
Rotational constants A, B, C (GHz): 1.79039, 1.74396, 1.49735
Dipole moment mu (Debye): 1.4049
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1120.3896
Zero-point vibrational energy (Hartree): 0.205658
Internal energy at 0 K (Hartree): -388.298058
Internal energy at 298.15 K (Hartree): -388.288685
Enthalpy at 298.15 K (Hartree): -388.287741
Free energy at 298.15 K (Hartree): -388.331267
Heat capacity at 298.15 K (cal/mol K): 36.5
Atomization energy at 0 K (kcal/mol): -2168.3454268291
Atomization energy at 298.15 K (kcal/mol): -2182.905518156
Atomization enthalpy at 298.15 K (kcal/mol): -2195.946410194
Atomization free energy at 298.15 K (kcal/mol): -2013.1875514891