Molecule SMILES: C1CC1C12CC3C1N3C2
Rotational constants A, B, C (GHz): 3.94219, 1.27501, 1.19387
Dipole moment mu (Debye): 1.9731
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1111.7783
Zero-point vibrational energy (Hartree): 0.172699
Internal energy at 0 K (Hartree): -365.928607
Internal energy at 298.15 K (Hartree): -365.92125
Enthalpy at 298.15 K (Hartree): -365.920306
Free energy at 298.15 K (Hartree): -365.960558
Heat capacity at 298.15 K (cal/mol K): 29.985
Atomization energy at 0 K (kcal/mol): -1924.9259006031
Atomization energy at 298.15 K (kcal/mol): -1938.0853918421
Atomization enthalpy at 298.15 K (kcal/mol): -1949.347295865
Atomization free energy at 298.15 K (kcal/mol): -1788.9829783521