Molecule SMILES: C1C2N1CC21CN2CC12
Rotational constants A, B, C (GHz): 4.16008, 1.25858, 1.24451
Dipole moment mu (Debye): 1.2351
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1074.5302
Zero-point vibrational energy (Hartree): 0.161027
Internal energy at 0 K (Hartree): -381.967109
Internal energy at 298.15 K (Hartree): -381.959979
Enthalpy at 298.15 K (Hartree): -381.959035
Free energy at 298.15 K (Hartree): -381.998576
Heat capacity at 298.15 K (cal/mol K): 28.985
Atomization energy at 0 K (kcal/mol): -1800.482080777
Atomization energy at 298.15 K (kcal/mol): -1812.894836306
Atomization enthalpy at 298.15 K (kcal/mol): -1823.563744324
Atomization free energy at 298.15 K (kcal/mol): -1670.6128181371