Molecule SMILES: CC1C2CNCC(=O)N12
Rotational constants A, B, C (GHz): 2.28464, 1.83141, 1.25216
Dipole moment mu (Debye): 3.45
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1049.2994
Zero-point vibrational energy (Hartree): 0.161442
Internal energy at 0 K (Hartree): -419.206723
Internal energy at 298.15 K (Hartree): -419.198595
Enthalpy at 298.15 K (Hartree): -419.197651
Free energy at 298.15 K (Hartree): -419.239326
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1814.1661695401
Atomization energy at 298.15 K (kcal/mol): -1825.9520435781
Atomization enthalpy at 298.15 K (kcal/mol): -1836.6209515961
Atomization free energy at 298.15 K (kcal/mol): -1684.7537334521