Molecule SMILES: O=C(CC1NC1)N1CC1
Rotational constants A, B, C (GHz): 2.98865, 1.10941, 0.93992
Dipole moment mu (Debye): 2.4852
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1301.1871
Zero-point vibrational energy (Hartree): 0.159798
Internal energy at 0 K (Hartree): -419.17596
Internal energy at 298.15 K (Hartree): -419.167107
Enthalpy at 298.15 K (Hartree): -419.166163
Free energy at 298.15 K (Hartree): -419.210457
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1794.862110173
Atomization energy at 298.15 K (kcal/mol): -1806.193040186
Atomization enthalpy at 298.15 K (kcal/mol): -1816.861948204
Atomization free energy at 298.15 K (kcal/mol): -1666.6381761311