Molecule SMILES: C(C1C2CN1C2)N1CC1
Rotational constants A, B, C (GHz): 4.49324, 0.9637, 0.93362
Dipole moment mu (Debye): 1.6606
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1347.9158
Zero-point vibrational energy (Hartree): 0.184268
Internal energy at 0 K (Hartree): -383.14632
Internal energy at 298.15 K (Hartree): -383.13835
Enthalpy at 298.15 K (Hartree): -383.137405
Free energy at 298.15 K (Hartree): -383.17978
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1912.595976262
Atomization energy at 298.15 K (kcal/mol): -1926.2587297191
Atomization enthalpy at 298.15 K (kcal/mol): -1938.113002238
Atomization free energy at 298.15 K (kcal/mol): -1770.606377287