Molecule SMILES: CC1N(C)C(=O)C11CN1
Rotational constants A, B, C (GHz): 2.2583, 1.60506, 1.06797
Dipole moment mu (Debye): 5.0492
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1170.7685
Zero-point vibrational energy (Hartree): 0.158668
Internal energy at 0 K (Hartree): -419.201695
Internal energy at 298.15 K (Hartree): -419.192355
Enthalpy at 298.15 K (Hartree): -419.19141
Free energy at 298.15 K (Hartree): -419.235884
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -1811.011054288
Atomization energy at 298.15 K (kcal/mol): -1822.0363874181
Atomization enthalpy at 298.15 K (kcal/mol): -1832.704667927
Atomization free energy at 298.15 K (kcal/mol): -1682.593847474