Molecule SMILES: CC1C2C3C(CN2C)N13
Rotational constants A, B, C (GHz): 2.40606, 1.89028, 1.4578
Dipole moment mu (Debye): 1.43
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1008.8579
Zero-point vibrational energy (Hartree): 0.18426
Internal energy at 0 K (Hartree): -383.214994
Internal energy at 298.15 K (Hartree): -383.20703
Enthalpy at 298.15 K (Hartree): -383.206086
Free energy at 298.15 K (Hartree): -383.246884
Heat capacity at 298.15 K (cal/mol K): 31.952
Atomization energy at 0 K (kcal/mol): -1955.6895293281
Atomization energy at 298.15 K (kcal/mol): -1969.3560478391
Atomization enthalpy at 298.15 K (kcal/mol): -1981.210947867
Atomization free energy at 298.15 K (kcal/mol): -1812.7147412231