Molecule SMILES: C(C1CO1)N1CC1
Rotational constants A, B, C (GHz): 7.5694, 1.5801, 1.43638
Dipole moment mu (Debye): 1.67
Isotropic polarizability alpha (Bohr^3): 61.32
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 859.7628
Zero-point vibrational energy (Hartree): 0.136686
Internal energy at 0 K (Hartree): -325.714161
Internal energy at 298.15 K (Hartree): -325.707257
Enthalpy at 298.15 K (Hartree): -325.706313
Free energy at 298.15 K (Hartree): -325.745466
Heat capacity at 298.15 K (cal/mol K): 24.984
Atomization energy at 0 K (kcal/mol): -1461.721974636
Atomization energy at 298.15 K (kcal/mol): -1471.6096339491
Atomization enthalpy at 298.15 K (kcal/mol): -1480.50080897
Atomization free energy at 298.15 K (kcal/mol): -1356.7428564811