Molecule SMILES: C1CC11C2C3C1CCN23
Rotational constants A, B, C (GHz): 3.12014, 1.66352, 1.49079
Dipole moment mu (Debye): 1.4087
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0949
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 977.0195
Zero-point vibrational energy (Hartree): 0.173631
Internal energy at 0 K (Hartree): -365.961209
Internal energy at 298.15 K (Hartree): -365.954259
Enthalpy at 298.15 K (Hartree): -365.953315
Free energy at 298.15 K (Hartree): -365.9922
Heat capacity at 298.15 K (cal/mol K): 29.254
Atomization energy at 0 K (kcal/mol): -1945.3839490211
Atomization energy at 298.15 K (kcal/mol): -1958.7988364231
Atomization enthalpy at 298.15 K (kcal/mol): -1970.060740446
Atomization free energy at 298.15 K (kcal/mol): -1808.8386181301