Molecule SMILES: CCC1CCOC1CC
Rotational constants A, B, C (GHz): 2.23421, 1.1719, 0.84211
Dipole moment mu (Debye): 1.2526
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1500.9317
Zero-point vibrational energy (Hartree): 0.229432
Internal energy at 0 K (Hartree): -389.510604
Internal energy at 298.15 K (Hartree): -389.500364
Enthalpy at 298.15 K (Hartree): -389.49942
Free energy at 298.15 K (Hartree): -389.546566
Heat capacity at 298.15 K (cal/mol K): 37.876
Atomization energy at 0 K (kcal/mol): -2301.3773348291
Atomization energy at 298.15 K (kcal/mol): -2317.1704813411
Atomization enthalpy at 298.15 K (kcal/mol): -2331.397365389
Atomization free energy at 298.15 K (kcal/mol): -2134.576029994