Molecule SMILES: CN1CC2NCC1C2=O
Rotational constants A, B, C (GHz): 2.5823, 1.605, 1.47289
Dipole moment mu (Debye): 2.2356
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1004.266
Zero-point vibrational energy (Hartree): 0.161812
Internal energy at 0 K (Hartree): -419.197575
Internal energy at 298.15 K (Hartree): -419.189785
Enthalpy at 298.15 K (Hartree): -419.188841
Free energy at 298.15 K (Hartree): -419.229748
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1808.425717208
Atomization energy at 298.15 K (kcal/mol): -1820.423689288
Atomization enthalpy at 298.15 K (kcal/mol): -1831.092597306
Atomization free energy at 298.15 K (kcal/mol): -1678.74345225