Molecule SMILES: CC1C(C)N1CC1CN1
Rotational constants A, B, C (GHz): 2.91511, 1.0318, 0.91182
Dipole moment mu (Debye): 3.2944
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1412.2617
Zero-point vibrational energy (Hartree): 0.205502
Internal energy at 0 K (Hartree): -384.412914
Internal energy at 298.15 K (Hartree): -384.402913
Enthalpy at 298.15 K (Hartree): -384.401969
Free energy at 298.15 K (Hartree): -384.448407
Heat capacity at 298.15 K (cal/mol K): 36.936
Atomization energy at 0 K (kcal/mol): -2079.543490694
Atomization energy at 298.15 K (kcal/mol): -2093.7088788601
Atomization enthalpy at 298.15 K (kcal/mol): -2106.749770898
Atomization free energy at 298.15 K (kcal/mol): -1925.458655744