Molecule SMILES: CN(C1CCC1)C(=O)N
Rotational constants A, B, C (GHz): 3.28369, 1.0241, 0.89649
Dipole moment mu (Debye): 3.6071
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1377.0883
Zero-point vibrational energy (Hartree): 0.183493
Internal energy at 0 K (Hartree): -420.433292
Internal energy at 298.15 K (Hartree): -420.423736
Enthalpy at 298.15 K (Hartree): -420.422792
Free energy at 298.15 K (Hartree): -420.468034
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -1955.997636247
Atomization energy at 298.15 K (kcal/mol): -1968.6645329211
Atomization enthalpy at 298.15 K (kcal/mol): -1980.519432949
Atomization free energy at 298.15 K (kcal/mol): -1814.556480138