Molecule SMILES: CCC1COC1C1CO1
Rotational constants A, B, C (GHz): 2.76857, 1.19653, 0.98692
Dipole moment mu (Debye): 1.6616
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1293.9431
Zero-point vibrational energy (Hartree): 0.182088
Internal energy at 0 K (Hartree): -424.185058
Internal energy at 298.15 K (Hartree): -424.175913
Enthalpy at 298.15 K (Hartree): -424.174969
Free energy at 298.15 K (Hartree): -424.21942
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -1961.1036769801
Atomization energy at 298.15 K (kcal/mol): -1974.029107362
Atomization enthalpy at 298.15 K (kcal/mol): -1985.88400739
Atomization free energy at 298.15 K (kcal/mol): -1819.784257617