Molecule SMILES: CN1CC1C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.53684, 0.88112, 0.79585
Dipole moment mu (Debye): 3.6807
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1436.5864
Zero-point vibrational energy (Hartree): 0.158888
Internal energy at 0 K (Hartree): -419.192706
Internal energy at 298.15 K (Hartree): -419.183761
Enthalpy at 298.15 K (Hartree): -419.182817
Free energy at 298.15 K (Hartree): -419.227181
Heat capacity at 298.15 K (cal/mol K): 32.928
Atomization energy at 0 K (kcal/mol): -1805.370375887
Atomization energy at 298.15 K (kcal/mol): -1816.6435750721
Atomization enthalpy at 298.15 K (kcal/mol): -1827.31248309
Atomization free energy at 298.15 K (kcal/mol): -1677.132636647