Molecule SMILES: CC1(CCOC1(C)C)C
Rotational constants A, B, C (GHz): 1.8381, 1.72858, 1.44976
Dipole moment mu (Debye): 1.3564
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1145.8434
Zero-point vibrational energy (Hartree): 0.227711
Internal energy at 0 K (Hartree): -389.51426
Internal energy at 298.15 K (Hartree): -389.504102
Enthalpy at 298.15 K (Hartree): -389.503157
Free energy at 298.15 K (Hartree): -389.548128
Heat capacity at 298.15 K (cal/mol K): 40.132
Atomization energy at 0 K (kcal/mol): -2303.671507733
Atomization energy at 298.15 K (kcal/mol): -2319.5161099831
Atomization enthalpy at 298.15 K (kcal/mol): -2333.742366522
Atomization free energy at 298.15 K (kcal/mol): -2135.5561990521