Molecule SMILES: CCC1OCC2C(C)C12
Rotational constants A, B, C (GHz): 2.65, 1.27062, 1.12694
Dipole moment mu (Debye): 1.3634
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1249.3954
Zero-point vibrational energy (Hartree): 0.206644
Internal energy at 0 K (Hartree): -388.293348
Internal energy at 298.15 K (Hartree): -388.284216
Enthalpy at 298.15 K (Hartree): -388.283272
Free energy at 298.15 K (Hartree): -388.326944
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -2165.389859439
Atomization energy at 298.15 K (kcal/mol): -2180.101180435
Atomization enthalpy at 298.15 K (kcal/mol): -2193.142072473
Atomization free energy at 298.15 K (kcal/mol): -2010.474830082