Molecule SMILES: C(C1CCO1)N1CC1
Rotational constants A, B, C (GHz): 5.5344, 1.19833, 1.06878
Dipole moment mu (Debye): 1.851
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1140.104
Zero-point vibrational energy (Hartree): 0.165853
Internal energy at 0 K (Hartree): -365.006047
Internal energy at 298.15 K (Hartree): -364.998095
Enthalpy at 298.15 K (Hartree): -364.997151
Free energy at 298.15 K (Hartree): -365.039237
Heat capacity at 298.15 K (cal/mol K): 28.895
Atomization energy at 0 K (kcal/mol): -1740.6923957481
Atomization energy at 298.15 K (kcal/mol): -1752.58871137
Atomization enthalpy at 298.15 K (kcal/mol): -1763.258246897
Atomization free energy at 298.15 K (kcal/mol): -1614.3980518811