Molecule SMILES: CNC(=O)C1CCC1
Rotational constants A, B, C (GHz): 5.42064, 1.09924, 1.07428
Dipole moment mu (Debye): 3.3261
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1193.1282
Zero-point vibrational energy (Hartree): 0.166055
Internal energy at 0 K (Hartree): -365.088732
Internal energy at 298.15 K (Hartree): -365.079944
Enthalpy at 298.15 K (Hartree): -365.079
Free energy at 298.15 K (Hartree): -365.12325
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1792.577977413
Atomization energy at 298.15 K (kcal/mol): -1803.949695511
Atomization enthalpy at 298.15 K (kcal/mol): -1814.619231038
Atomization free energy at 298.15 K (kcal/mol): -1667.116965498