Molecule SMILES: C1CC23C1CC1C2CN31
Rotational constants A, B, C (GHz): 2.99248, 1.98786, 1.47268
Dipole moment mu (Debye): 1.7109
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 942.5472
Zero-point vibrational energy (Hartree): 0.174049
Internal energy at 0 K (Hartree): -365.914193
Internal energy at 298.15 K (Hartree): -365.907686
Enthalpy at 298.15 K (Hartree): -365.906741
Free energy at 298.15 K (Hartree): -365.94459
Heat capacity at 298.15 K (cal/mol K): 28.27
Atomization energy at 0 K (kcal/mol): -1915.8809858771
Atomization energy at 298.15 K (kcal/mol): -1929.5738597661
Atomization enthalpy at 298.15 K (kcal/mol): -1940.83513628
Atomization free energy at 298.15 K (kcal/mol): -1778.9629146401