Molecule SMILES: CN(CC1CO1)C(N)=O
Rotational constants A, B, C (GHz): 3.52706, 0.94663, 0.80247
Dipole moment mu (Debye): 2.4088
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1426.8905
Zero-point vibrational energy (Hartree): 0.158721
Internal energy at 0 K (Hartree): -456.35347
Internal energy at 298.15 K (Hartree): -456.343656
Enthalpy at 298.15 K (Hartree): -456.342712
Free energy at 298.15 K (Hartree): -456.38931
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -1769.5753800001
Atomization energy at 298.15 K (kcal/mol): -1780.302646355
Atomization enthalpy at 298.15 K (kcal/mol): -1790.971554373
Atomization free energy at 298.15 K (kcal/mol): -1641.938166873