Molecule SMILES: CC1C2C3C(CN23)N1C
Rotational constants A, B, C (GHz): 2.56973, 1.85311, 1.30847
Dipole moment mu (Debye): 1.4742
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1042.4068
Zero-point vibrational energy (Hartree): 0.184232
Internal energy at 0 K (Hartree): -383.218953
Internal energy at 298.15 K (Hartree): -383.211058
Enthalpy at 298.15 K (Hartree): -383.210114
Free energy at 298.15 K (Hartree): -383.250839
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1958.1738374591
Atomization energy at 298.15 K (kcal/mol): -1971.8836540911
Atomization enthalpy at 298.15 K (kcal/mol): -1983.738554119
Atomization free energy at 298.15 K (kcal/mol): -1815.1965393181