Molecule SMILES: OC1CC11CNC(=O)N1
Rotational constants A, B, C (GHz): 4.11035, 1.08285, 0.97677
Dipole moment mu (Debye): 4.5835
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1201.4113
Zero-point vibrational energy (Hartree): 0.137056
Internal energy at 0 K (Hartree): -455.168522
Internal energy at 298.15 K (Hartree): -455.160301
Enthalpy at 298.15 K (Hartree): -455.159356
Free energy at 298.15 K (Hartree): -455.201263
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1653.8614653821
Atomization energy at 298.15 K (kcal/mol): -1663.811248086
Atomization enthalpy at 298.15 K (kcal/mol): -1673.293536585
Atomization free energy at 298.15 K (kcal/mol): -1537.650563636