Molecule SMILES: CC1C2C3NC3C1N2C
Rotational constants A, B, C (GHz): 2.84243, 1.70815, 1.36876
Dipole moment mu (Debye): 1.9814
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1032.5757
Zero-point vibrational energy (Hartree): 0.184296
Internal energy at 0 K (Hartree): -383.185536
Internal energy at 298.15 K (Hartree): -383.177583
Enthalpy at 298.15 K (Hartree): -383.176639
Free energy at 298.15 K (Hartree): -383.217462
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1937.204369206
Atomization energy at 298.15 K (kcal/mol): -1950.8777903161
Atomization enthalpy at 298.15 K (kcal/mol): -1962.732690344
Atomization free energy at 298.15 K (kcal/mol): -1794.252171425