Molecule SMILES: C1C2C3C4C5C(C2N34)N15
Rotational constants A, B, C (GHz): 3.11403, 2.41641, 2.06483
Dipole moment mu (Debye): 1.0014
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 755.4359
Zero-point vibrational energy (Hartree): 0.141245
Internal energy at 0 K (Hartree): -380.814053
Internal energy at 298.15 K (Hartree): -380.808871
Enthalpy at 298.15 K (Hartree): -380.807926
Free energy at 298.15 K (Hartree): -380.843225
Heat capacity at 298.15 K (cal/mol K): 23.424
Atomization energy at 0 K (kcal/mol): -1704.7806831871
Atomization energy at 298.15 K (kcal/mol): -1716.6387207601
Atomization enthalpy at 298.15 K (kcal/mol): -1726.121009259
Atomization free energy at 298.15 K (kcal/mol): -1586.8422491641