Molecule SMILES: O=C1CNCC2CC1O2
Rotational constants A, B, C (GHz): 2.54621, 1.81337, 1.32554
Dipole moment mu (Debye): 2.9404
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 985.476
Zero-point vibrational energy (Hartree): 0.150235
Internal energy at 0 K (Hartree): -439.078164
Internal energy at 298.15 K (Hartree): -439.070844
Enthalpy at 298.15 K (Hartree): -439.069899
Free energy at 298.15 K (Hartree): -439.109877
Heat capacity at 298.15 K (cal/mol K): 29.077
Atomization energy at 0 K (kcal/mol): -1745.7651785041
Atomization energy at 298.15 K (kcal/mol): -1757.1695270701
Atomization enthalpy at 298.15 K (kcal/mol): -1767.244811574
Atomization free energy at 298.15 K (kcal/mol): -1622.531823539