Molecule SMILES: C1CC1N1CC2(CN2)C1
Rotational constants A, B, C (GHz): 5.45739, 0.8549, 0.81297
Dipole moment mu (Debye): 1.8611
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1477.2725
Zero-point vibrational energy (Hartree): 0.183111
Internal energy at 0 K (Hartree): -383.195637
Internal energy at 298.15 K (Hartree): -383.187111
Enthalpy at 298.15 K (Hartree): -383.186167
Free energy at 298.15 K (Hartree): -383.229248
Heat capacity at 298.15 K (cal/mol K): 32.872
Atomization energy at 0 K (kcal/mol): -1943.542837615
Atomization energy at 298.15 K (kcal/mol): -1956.8566960681
Atomization enthalpy at 298.15 K (kcal/mol): -1968.711596096
Atomization free energy at 298.15 K (kcal/mol): -1801.647992499