Molecule SMILES: CCC1OC(C)C1CC
Rotational constants A, B, C (GHz): 2.30214, 1.09801, 0.86558
Dipole moment mu (Debye): 1.6325
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1508.3335
Zero-point vibrational energy (Hartree): 0.227393
Internal energy at 0 K (Hartree): -389.491761
Internal energy at 298.15 K (Hartree): -389.480907
Enthalpy at 298.15 K (Hartree): -389.479963
Free energy at 298.15 K (Hartree): -389.528526
Heat capacity at 298.15 K (cal/mol K): 39.611
Atomization energy at 0 K (kcal/mol): -2289.553182742
Atomization energy at 298.15 K (kcal/mol): -2304.961038728
Atomization enthalpy at 298.15 K (kcal/mol): -2319.187922776
Atomization free energy at 298.15 K (kcal/mol): -2123.255767634