Molecule SMILES: CN1CC11CCNC1=O
Rotational constants A, B, C (GHz): 2.5148, 1.55254, 1.14613
Dipole moment mu (Debye): 4.555
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1120.8302
Zero-point vibrational energy (Hartree): 0.160579
Internal energy at 0 K (Hartree): -419.220742
Internal energy at 298.15 K (Hartree): -419.212275
Enthalpy at 298.15 K (Hartree): -419.211331
Free energy at 298.15 K (Hartree): -419.253837
Heat capacity at 298.15 K (cal/mol K): 32.06
Atomization energy at 0 K (kcal/mol): -1822.963218211
Atomization energy at 298.15 K (kcal/mol): -1834.536366698
Atomization enthalpy at 298.15 K (kcal/mol): -1845.205274716
Atomization free energy at 298.15 K (kcal/mol): -1693.859516551