Molecule SMILES: CCCOCCN1CC1
Rotational constants A, B, C (GHz): 5.9884, 0.50199, 0.49383
Dipole moment mu (Debye): 0.8904
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 2341.8066
Zero-point vibrational energy (Hartree): 0.215926
Internal energy at 0 K (Hartree): -405.507937
Internal energy at 298.15 K (Hartree): -405.497123
Enthalpy at 298.15 K (Hartree): -405.496179
Free energy at 298.15 K (Hartree): -405.54567
Heat capacity at 298.15 K (cal/mol K): 38.044
Atomization energy at 0 K (kcal/mol): -2151.0995969821
Atomization energy at 298.15 K (kcal/mol): -2165.643373075
Atomization enthalpy at 298.15 K (kcal/mol): -2179.277261118
Atomization free energy at 298.15 K (kcal/mol): -1991.786984553