Molecule SMILES: NC(=O)N1CCOC1=N
Rotational constants A, B, C (GHz): 2.79943, 1.56577, 1.02163
Dipole moment mu (Debye): 2.4483
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1099.742
Zero-point vibrational energy (Hartree): 0.126563
Internal energy at 0 K (Hartree): -471.275988
Internal energy at 298.15 K (Hartree): -471.26782
Enthalpy at 298.15 K (Hartree): -471.266875
Free energy at 298.15 K (Hartree): -471.309223
Heat capacity at 298.15 K (cal/mol K): 29.934
Atomization energy at 0 K (kcal/mol): -1572.693176232
Atomization energy at 298.15 K (kcal/mol): -1581.78703666
Atomization enthalpy at 298.15 K (kcal/mol): -1590.676329154
Atomization free energy at 298.15 K (kcal/mol): -1463.169637899