Molecule SMILES: O=C1OC23CC12NCC3
Rotational constants A, B, C (GHz): 2.85476, 1.70767, 1.53579
Dipole moment mu (Debye): 5.1523
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 917.4813
Zero-point vibrational energy (Hartree): 0.125995
Internal energy at 0 K (Hartree): -437.860705
Internal energy at 298.15 K (Hartree): -437.853707
Enthalpy at 298.15 K (Hartree): -437.852763
Free energy at 298.15 K (Hartree): -437.892144
Heat capacity at 298.15 K (cal/mol K): 27.66
Atomization energy at 0 K (kcal/mol): -1609.6503187871
Atomization energy at 298.15 K (kcal/mol): -1619.479619763
Atomization enthalpy at 298.15 K (kcal/mol): -1628.369539766
Atomization free energy at 298.15 K (kcal/mol): -1499.615988128