Molecule SMILES: CCOCCN1CC1C
Rotational constants A, B, C (GHz): 4.80868, 0.57608, 0.55524
Dipole moment mu (Debye): 0.7299
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 2121.667
Zero-point vibrational energy (Hartree): 0.215296
Internal energy at 0 K (Hartree): -405.510389
Internal energy at 298.15 K (Hartree): -405.499419
Enthalpy at 298.15 K (Hartree): -405.498475
Free energy at 298.15 K (Hartree): -405.547927
Heat capacity at 298.15 K (cal/mol K): 38.874
Atomization energy at 0 K (kcal/mol): -2152.63824905
Atomization energy at 298.15 K (kcal/mol): -2167.084133739
Atomization enthalpy at 298.15 K (kcal/mol): -2180.718021782
Atomization free energy at 298.15 K (kcal/mol): -1993.203272366