Molecule SMILES: CC1NC(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.57746, 1.50208, 1.1294
Dipole moment mu (Debye): 4.0068
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1126.0535
Zero-point vibrational energy (Hartree): 0.160687
Internal energy at 0 K (Hartree): -419.248234
Internal energy at 298.15 K (Hartree): -419.239899
Enthalpy at 298.15 K (Hartree): -419.238954
Free energy at 298.15 K (Hartree): -419.28085
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1840.2146956391
Atomization energy at 298.15 K (kcal/mol): -1851.870675314
Atomization enthalpy at 298.15 K (kcal/mol): -1862.538955823
Atomization free energy at 298.15 K (kcal/mol): -1710.810417168