Molecule SMILES: CNC(=O)NCC1CO1
Rotational constants A, B, C (GHz): 5.76799, 0.64695, 0.59915
Dipole moment mu (Debye): 1.9472
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1844.323
Zero-point vibrational energy (Hartree): 0.158238
Internal energy at 0 K (Hartree): -456.355144
Internal energy at 298.15 K (Hartree): -456.344849
Enthalpy at 298.15 K (Hartree): -456.343905
Free energy at 298.15 K (Hartree): -456.392673
Heat capacity at 298.15 K (cal/mol K): 35.024
Atomization energy at 0 K (kcal/mol): -1770.625830066
Atomization energy at 298.15 K (kcal/mol): -1781.051264592
Atomization enthalpy at 298.15 K (kcal/mol): -1791.72017261
Atomization free energy at 298.15 K (kcal/mol): -1644.04847964