Molecule SMILES: CC1OCCC1N1CC1
Rotational constants A, B, C (GHz): 2.89994, 1.25593, 0.98302
Dipole moment mu (Debye): 2.0975
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1270.7149
Zero-point vibrational energy (Hartree): 0.194794
Internal energy at 0 K (Hartree): -404.322839
Internal energy at 298.15 K (Hartree): -404.313815
Enthalpy at 298.15 K (Hartree): -404.312871
Free energy at 298.15 K (Hartree): -404.357585
Heat capacity at 298.15 K (cal/mol K): 33.871
Atomization energy at 0 K (kcal/mol): -2035.2915560141
Atomization energy at 298.15 K (kcal/mol): -2049.181467729
Atomization enthalpy at 298.15 K (kcal/mol): -2061.629363762
Atomization free energy at 298.15 K (kcal/mol): -1887.475535974