Molecule SMILES: CC12C3C4C5C(C1N34)N25
Rotational constants A, B, C (GHz): 3.01268, 2.28947, 1.85755
Dipole moment mu (Debye): 0.2275
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 808.4976
Zero-point vibrational energy (Hartree): 0.13826
Internal energy at 0 K (Hartree): -380.787885
Internal energy at 298.15 K (Hartree): -380.78181
Enthalpy at 298.15 K (Hartree): -380.780866
Free energy at 298.15 K (Hartree): -380.817878
Heat capacity at 298.15 K (cal/mol K): 25.981
Atomization energy at 0 K (kcal/mol): -1688.3600276751
Atomization energy at 298.15 K (kcal/mol): -1699.6576997111
Atomization enthalpy at 298.15 K (kcal/mol): -1709.140615719
Atomization free energy at 298.15 K (kcal/mol): -1570.9367785411