Molecule SMILES: CNC(=O)C1CCCC1
Rotational constants A, B, C (GHz): 4.05111, 0.86092, 0.82854
Dipole moment mu (Debye): 3.2855
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1519.8566
Zero-point vibrational energy (Hartree): 0.195732
Internal energy at 0 K (Hartree): -404.404313
Internal energy at 298.15 K (Hartree): -404.394431
Enthalpy at 298.15 K (Hartree): -404.393487
Free energy at 298.15 K (Hartree): -404.441204
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -2086.41722428
Atomization energy at 298.15 K (kcal/mol): -2099.768733273
Atomization enthalpy at 298.15 K (kcal/mol): -2112.216629306
Atomization free energy at 298.15 K (kcal/mol): -1939.947211045