Molecule SMILES: NC(=O)C12CCN1CC2
Rotational constants A, B, C (GHz): 2.67325, 1.42292, 1.35631
Dipole moment mu (Debye): 2.9637
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1061.7955
Zero-point vibrational energy (Hartree): 0.160434
Internal energy at 0 K (Hartree): -419.200706
Internal energy at 298.15 K (Hartree): -419.192146
Enthalpy at 298.15 K (Hartree): -419.191202
Free energy at 298.15 K (Hartree): -419.235482
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1810.3904478871
Atomization energy at 298.15 K (kcal/mol): -1821.905238037
Atomization enthalpy at 298.15 K (kcal/mol): -1832.574146055
Atomization free energy at 298.15 K (kcal/mol): -1682.341588856