Molecule SMILES: CCC1CCCOCC1
Rotational constants A, B, C (GHz): 3.01716, 1.01708, 0.82744
Dipole moment mu (Debye): 1.2225
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1500.6015
Zero-point vibrational energy (Hartree): 0.230738
Internal energy at 0 K (Hartree): -389.504205
Internal energy at 298.15 K (Hartree): -389.49463
Enthalpy at 298.15 K (Hartree): -389.493686
Free energy at 298.15 K (Hartree): -389.538548
Heat capacity at 298.15 K (cal/mol K): 36.829
Atomization energy at 0 K (kcal/mol): -2297.3619047381
Atomization energy at 298.15 K (kcal/mol): -2313.5723447351
Atomization enthalpy at 298.15 K (kcal/mol): -2327.799228783
Atomization free energy at 298.15 K (kcal/mol): -2129.5446628321