Molecule SMILES: C(C(=N)NC=O)O
Rotational constants A, B, C (GHz): 7.92611, 1.49137, 1.2651
Dipole moment mu (Debye): 4.268
Isotropic polarizability alpha (Bohr^3): 52.88
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 871.8632
Zero-point vibrational energy (Hartree): 0.101727
Internal energy at 0 K (Hartree): -377.799358
Internal energy at 298.15 K (Hartree): -377.792122
Enthalpy at 298.15 K (Hartree): -377.791178
Free energy at 298.15 K (Hartree): -377.830934
Heat capacity at 298.15 K (cal/mol K): 25.093
Atomization energy at 0 K (kcal/mol): -1230.246454716
Atomization energy at 298.15 K (kcal/mol): -1237.258867791
Atomization enthalpy at 298.15 K (kcal/mol): -1244.371054797
Atomization free energy at 298.15 K (kcal/mol): -1144.929703567