Molecule SMILES: C1C2C3C4C5C(C2N35)N14
Rotational constants A, B, C (GHz): 3.10487, 2.58334, 2.31799
Dipole moment mu (Debye): 1.1516
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 719.2029
Zero-point vibrational energy (Hartree): 0.14133
Internal energy at 0 K (Hartree): -380.783707
Internal energy at 298.15 K (Hartree): -380.77885
Enthalpy at 298.15 K (Hartree): -380.777906
Free energy at 298.15 K (Hartree): -380.812601
Heat capacity at 298.15 K (cal/mol K): 22.33
Atomization energy at 0 K (kcal/mol): -1685.7382950731
Atomization energy at 298.15 K (kcal/mol): -1697.8002730711
Atomization enthalpy at 298.15 K (kcal/mol): -1707.283189079
Atomization free energy at 298.15 K (kcal/mol): -1567.625413548