Molecule SMILES: CC(=O)N1CC(O)C1=N
Rotational constants A, B, C (GHz): 2.99939, 1.21701, 0.91191
Dipole moment mu (Debye): 1.6989
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1246.8721
Zero-point vibrational energy (Hartree): 0.134726
Internal energy at 0 K (Hartree): -455.167419
Internal energy at 298.15 K (Hartree): -455.158143
Enthalpy at 298.15 K (Hartree): -455.157199
Free energy at 298.15 K (Hartree): -455.201978
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1653.169322955
Atomization energy at 298.15 K (kcal/mol): -1662.457083664
Atomization enthalpy at 298.15 K (kcal/mol): -1671.939999672
Atomization free energy at 298.15 K (kcal/mol): -1538.099232571