Molecule SMILES: CC1C2C3C(N13)C21CN1
Rotational constants A, B, C (GHz): 2.81096, 1.79666, 1.37918
Dipole moment mu (Debye): 2.602
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 987.1219
Zero-point vibrational energy (Hartree): 0.160556
Internal energy at 0 K (Hartree): -381.971678
Internal energy at 298.15 K (Hartree): -381.964308
Enthalpy at 298.15 K (Hartree): -381.963364
Free energy at 298.15 K (Hartree): -382.003048
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1803.349169398
Atomization energy at 298.15 K (kcal/mol): -1815.6113227671
Atomization enthalpy at 298.15 K (kcal/mol): -1826.280230785
Atomization free energy at 298.15 K (kcal/mol): -1673.419038385