Molecule SMILES: CNC(=O)NC1CCC1
Rotational constants A, B, C (GHz): 5.22752, 0.70985, 0.6943
Dipole moment mu (Debye): 3.5379
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1725.5982
Zero-point vibrational energy (Hartree): 0.182815
Internal energy at 0 K (Hartree): -420.437442
Internal energy at 298.15 K (Hartree): -420.427314
Enthalpy at 298.15 K (Hartree): -420.42637
Free energy at 298.15 K (Hartree): -420.473975
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -1958.601798597
Atomization energy at 298.15 K (kcal/mol): -1970.909760123
Atomization enthalpy at 298.15 K (kcal/mol): -1982.764660151
Atomization free energy at 298.15 K (kcal/mol): -1818.284511107