Molecule SMILES: C1C2CCC3NC3CN12
Rotational constants A, B, C (GHz): 2.86287, 1.59085, 1.17853
Dipole moment mu (Debye): 0.9225
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1092.388
Zero-point vibrational energy (Hartree): 0.186647
Internal energy at 0 K (Hartree): -383.223013
Internal energy at 298.15 K (Hartree): -383.215617
Enthalpy at 298.15 K (Hartree): -383.214673
Free energy at 298.15 K (Hartree): -383.254529
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1960.721523999
Atomization energy at 298.15 K (kcal/mol): -1974.7444676221
Atomization enthalpy at 298.15 K (kcal/mol): -1986.59936765
Atomization free energy at 298.15 K (kcal/mol): -1817.5120475281