Molecule SMILES: CCC1CNC(=O)CN1
Rotational constants A, B, C (GHz): 3.96864, 0.95399, 0.80842
Dipole moment mu (Debye): 3.8267
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1443.7499
Zero-point vibrational energy (Hartree): 0.184782
Internal energy at 0 K (Hartree): -420.448349
Internal energy at 298.15 K (Hartree): -420.439193
Enthalpy at 298.15 K (Hartree): -420.438249
Free energy at 298.15 K (Hartree): -420.482505
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -1965.44603926
Atomization energy at 298.15 K (kcal/mol): -1978.363939534
Atomization enthalpy at 298.15 K (kcal/mol): -1990.218839562
Atomization free energy at 298.15 K (kcal/mol): -1823.637162877