Molecule SMILES: C(C(=N)NC=O)OC=O
Rotational constants A, B, C (GHz): 3.41046, 0.83489, 0.72482
Dipole moment mu (Debye): 1.8953
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1487.6578
Zero-point vibrational energy (Hartree): 0.11171
Internal energy at 0 K (Hartree): -491.128051
Internal energy at 298.15 K (Hartree): -491.118988
Enthalpy at 298.15 K (Hartree): -491.118044
Free energy at 298.15 K (Hartree): -491.163627
Heat capacity at 298.15 K (cal/mol K): 30.634
Atomization energy at 0 K (kcal/mol): -1492.1323157941
Atomization energy at 298.15 K (kcal/mol): -1499.776002923
Atomization enthalpy at 298.15 K (kcal/mol): -1508.072926921
Atomization free energy at 298.15 K (kcal/mol): -1390.815340163