Molecule SMILES: C(N1CC1)C12CCC1N2
Rotational constants A, B, C (GHz): 3.64391, 1.03277, 0.98628
Dipole moment mu (Debye): 0.6656
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1312.1314
Zero-point vibrational energy (Hartree): 0.183726
Internal energy at 0 K (Hartree): -383.194296
Internal energy at 298.15 K (Hartree): -383.185909
Enthalpy at 298.15 K (Hartree): -383.184965
Free energy at 298.15 K (Hartree): -383.227949
Heat capacity at 298.15 K (cal/mol K): 32.249
Atomization energy at 0 K (kcal/mol): -1942.701348046
Atomization energy at 298.15 K (kcal/mol): -1956.10243025
Atomization enthalpy at 298.15 K (kcal/mol): -1967.957330278
Atomization free energy at 298.15 K (kcal/mol): -1800.8328583081