Molecule SMILES: CN=C1CC(O)C(=O)N1
Rotational constants A, B, C (GHz): 3.46498, 1.11862, 0.87148
Dipole moment mu (Debye): 1.8232
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1294.6669
Zero-point vibrational energy (Hartree): 0.135995
Internal energy at 0 K (Hartree): -455.195912
Internal energy at 298.15 K (Hartree): -455.187049
Enthalpy at 298.15 K (Hartree): -455.186104
Free energy at 298.15 K (Hartree): -455.230093
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -1671.0489368921
Atomization energy at 298.15 K (kcal/mol): -1680.595858818
Atomization enthalpy at 298.15 K (kcal/mol): -1690.078147317
Atomization free energy at 298.15 K (kcal/mol): -1555.741648106