Molecule SMILES: CCC1CNC(=O)C1
Rotational constants A, B, C (GHz): 5.54006, 1.15777, 1.0004
Dipole moment mu (Debye): 3.9261
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1179.1519
Zero-point vibrational energy (Hartree): 0.167074
Internal energy at 0 K (Hartree): -365.121098
Internal energy at 298.15 K (Hartree): -365.112947
Enthalpy at 298.15 K (Hartree): -365.112003
Free energy at 298.15 K (Hartree): -365.153828
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1812.887933707
Atomization energy at 298.15 K (kcal/mol): -1824.6593750381
Atomization enthalpy at 298.15 K (kcal/mol): -1835.328910565
Atomization free energy at 298.15 K (kcal/mol): -1686.3049357