Molecule SMILES: O=C1C2CNCC1O2
Rotational constants A, B, C (GHz): 3.41575, 2.11733, 1.98908
Dipole moment mu (Debye): 1.9218
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 746.0023
Zero-point vibrational energy (Hartree): 0.121345
Internal energy at 0 K (Hartree): -399.780678
Internal energy at 298.15 K (Hartree): -399.774419
Enthalpy at 298.15 K (Hartree): -399.773475
Free energy at 298.15 K (Hartree): -399.811012
Heat capacity at 298.15 K (cal/mol K): 24.368
Atomization energy at 0 K (kcal/mol): -1463.2807069921
Atomization energy at 298.15 K (kcal/mol): -1472.6845568661
Atomization enthalpy at 298.15 K (kcal/mol): -1480.982108373
Atomization free energy at 298.15 K (kcal/mol): -1361.6800972931