Molecule SMILES: C1C2CC3C4C2C1N34
Rotational constants A, B, C (GHz): 3.53443, 3.02122, 2.39956
Dipole moment mu (Debye): 1.811
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 666.1296
Zero-point vibrational energy (Hartree): 0.146228
Internal energy at 0 K (Hartree): -326.670795
Internal energy at 298.15 K (Hartree): -326.665586
Enthalpy at 298.15 K (Hartree): -326.664642
Free energy at 298.15 K (Hartree): -326.699648
Heat capacity at 298.15 K (cal/mol K): 22.865
Atomization energy at 0 K (kcal/mol): -1667.337221157
Atomization energy at 298.15 K (kcal/mol): -1679.1783159871
Atomization enthalpy at 298.15 K (kcal/mol): -1688.661859504
Atomization free energy at 298.15 K (kcal/mol): -1551.9483562011