Molecule SMILES: CCC1(C)COC(C)C1
Rotational constants A, B, C (GHz): 2.73439, 1.06311, 1.00757
Dipole moment mu (Debye): 1.3068
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1400.9945
Zero-point vibrational energy (Hartree): 0.228831
Internal energy at 0 K (Hartree): -389.513449
Internal energy at 298.15 K (Hartree): -389.50337
Enthalpy at 298.15 K (Hartree): -389.502426
Free energy at 298.15 K (Hartree): -389.548288
Heat capacity at 298.15 K (cal/mol K): 38.823
Atomization energy at 0 K (kcal/mol): -2303.162597934
Atomization energy at 298.15 K (kcal/mol): -2319.0567733951
Atomization enthalpy at 298.15 K (kcal/mol): -2333.283657443
Atomization free energy at 298.15 K (kcal/mol): -2135.6566004921