Molecule SMILES: C1C2C3C4C5C(C1N35)N24
Rotational constants A, B, C (GHz): 3.11754, 2.57809, 2.33285
Dipole moment mu (Debye): 0.4472
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 719.1234
Zero-point vibrational energy (Hartree): 0.140953
Internal energy at 0 K (Hartree): -380.781242
Internal energy at 298.15 K (Hartree): -380.776324
Enthalpy at 298.15 K (Hartree): -380.77538
Free energy at 298.15 K (Hartree): -380.810166
Heat capacity at 298.15 K (cal/mol K): 22.549
Atomization energy at 0 K (kcal/mol): -1684.1914853881
Atomization energy at 298.15 K (kcal/mol): -1696.2151853371
Atomization enthalpy at 298.15 K (kcal/mol): -1705.698101345
Atomization free energy at 298.15 K (kcal/mol): -1566.0974291331