Molecule SMILES: NC(=O)CC1NC1CO
Rotational constants A, B, C (GHz): 4.04296, 0.75243, 0.72481
Dipole moment mu (Debye): 3.0487
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1578.6148
Zero-point vibrational energy (Hartree): 0.15965
Internal energy at 0 K (Hartree): -456.346612
Internal energy at 298.15 K (Hartree): -456.336958
Enthalpy at 298.15 K (Hartree): -456.336014
Free energy at 298.15 K (Hartree): -456.382308
Heat capacity at 298.15 K (cal/mol K): 35.021
Atomization energy at 0 K (kcal/mol): -1765.271923278
Atomization energy at 298.15 K (kcal/mol): -1776.099591073
Atomization enthalpy at 298.15 K (kcal/mol): -1786.768499091
Atomization free energy at 298.15 K (kcal/mol): -1637.5443488551