Molecule SMILES: CCC1CNCC(=O)N1
Rotational constants A, B, C (GHz): 2.5258, 1.21149, 0.86469
Dipole moment mu (Debye): 3.9528
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1371.0666
Zero-point vibrational energy (Hartree): 0.184929
Internal energy at 0 K (Hartree): -420.447891
Internal energy at 298.15 K (Hartree): -420.438798
Enthalpy at 298.15 K (Hartree): -420.437853
Free energy at 298.15 K (Hartree): -420.482091
Heat capacity at 298.15 K (cal/mol K): 34.218
Atomization energy at 0 K (kcal/mol): -1965.1586401381
Atomization energy at 298.15 K (kcal/mol): -1978.1160734791
Atomization enthalpy at 298.15 K (kcal/mol): -1989.9703459981
Atomization free energy at 298.15 K (kcal/mol): -1823.3773741511