Molecule SMILES: O=C1OC2CC11NCC21
Rotational constants A, B, C (GHz): 2.50907, 2.15993, 1.59699
Dipole moment mu (Debye): 5.2649
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 869.1423
Zero-point vibrational energy (Hartree): 0.126189
Internal energy at 0 K (Hartree): -437.793327
Internal energy at 298.15 K (Hartree): -437.786906
Enthalpy at 298.15 K (Hartree): -437.785962
Free energy at 298.15 K (Hartree): -437.823876
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1567.370017385
Atomization energy at 298.15 K (kcal/mol): -1577.561391054
Atomization enthalpy at 298.15 K (kcal/mol): -1586.451311057
Atomization free energy at 298.15 K (kcal/mol): -1456.777203716