Molecule SMILES: O=C1NCC2CCN12
Rotational constants A, B, C (GHz): 3.30566, 2.45666, 1.59658
Dipole moment mu (Debye): 4.4022
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 798.9184
Zero-point vibrational energy (Hartree): 0.133887
Internal energy at 0 K (Hartree): -379.948446
Internal energy at 298.15 K (Hartree): -379.941692
Enthalpy at 298.15 K (Hartree): -379.940748
Free energy at 298.15 K (Hartree): -379.979955
Heat capacity at 298.15 K (cal/mol K): 25.141
Atomization energy at 0 K (kcal/mol): -1556.285698409
Atomization energy at 298.15 K (kcal/mol): -1566.267484072
Atomization enthalpy at 298.15 K (kcal/mol): -1575.158031584
Atomization free energy at 298.15 K (kcal/mol): -1448.6848476521