Molecule SMILES: NC(=O)NCC1CC1O
Rotational constants A, B, C (GHz): 2.86358, 1.15526, 1.014
Dipole moment mu (Debye): 5.2971
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1236.0377
Zero-point vibrational energy (Hartree): 0.160169
Internal energy at 0 K (Hartree): -456.365283
Internal energy at 298.15 K (Hartree): -456.356159
Enthalpy at 298.15 K (Hartree): -456.355215
Free energy at 298.15 K (Hartree): -456.399234
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1776.988143817
Atomization energy at 298.15 K (kcal/mol): -1788.148391382
Atomization enthalpy at 298.15 K (kcal/mol): -1798.8172994
Atomization free energy at 298.15 K (kcal/mol): -1648.165566189