Molecule SMILES: CCC1C2OC(CC)C12
Rotational constants A, B, C (GHz): 2.60043, 1.07355, 0.92353
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1433.1358
Zero-point vibrational energy (Hartree): 0.204962
Internal energy at 0 K (Hartree): -388.254941
Internal energy at 298.15 K (Hartree): -388.24524
Enthalpy at 298.15 K (Hartree): -388.244296
Free energy at 298.15 K (Hartree): -388.289891
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -2141.289121276
Atomization energy at 298.15 K (kcal/mol): -2155.6433896511
Atomization enthalpy at 298.15 K (kcal/mol): -2168.684281689
Atomization free energy at 298.15 K (kcal/mol): -1987.2237391051