Molecule SMILES: C1CCNC(=O)NCC1
Rotational constants A, B, C (GHz): 2.42706, 1.47113, 1.03425
Dipole moment mu (Debye): 3.1641
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1200.8265
Zero-point vibrational energy (Hartree): 0.186974
Internal energy at 0 K (Hartree): -420.45102
Internal energy at 298.15 K (Hartree): -420.44251
Enthalpy at 298.15 K (Hartree): -420.441566
Free energy at 298.15 K (Hartree): -420.48434
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1967.1221157991
Atomization energy at 298.15 K (kcal/mol): -1980.4453868871
Atomization enthalpy at 298.15 K (kcal/mol): -1992.300286915
Atomization free energy at 298.15 K (kcal/mol): -1824.788641892