Molecule SMILES: CC1CC2OC(C)CC12
Rotational constants A, B, C (GHz): 2.42391, 1.44137, 1.26692
Dipole moment mu (Debye): 1.4435
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1161.4636
Zero-point vibrational energy (Hartree): 0.20697
Internal energy at 0 K (Hartree): -388.296162
Internal energy at 298.15 K (Hartree): -388.287379
Enthalpy at 298.15 K (Hartree): -388.286435
Free energy at 298.15 K (Hartree): -388.329709
Heat capacity at 298.15 K (cal/mol K): 34.558
Atomization energy at 0 K (kcal/mol): -2167.155669765
Atomization energy at 298.15 K (kcal/mol): -2182.085991402
Atomization enthalpy at 298.15 K (kcal/mol): -2195.12688344
Atomization free energy at 298.15 K (kcal/mol): -2012.209892467