Molecule SMILES: O=C1CCC1C1COC1
Rotational constants A, B, C (GHz): 3.33086, 1.09199, 0.86908
Dipole moment mu (Debye): 3.1622
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1320.4082
Zero-point vibrational energy (Hartree): 0.158665
Internal energy at 0 K (Hartree): -423.008536
Internal energy at 298.15 K (Hartree): -422.999792
Enthalpy at 298.15 K (Hartree): -422.998847
Free energy at 298.15 K (Hartree): -423.044253
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1850.6771531961
Atomization energy at 298.15 K (kcal/mol): -1862.0771091991
Atomization enthalpy at 298.15 K (kcal/mol): -1872.745389708
Atomization free energy at 298.15 K (kcal/mol): -1723.5789703001