Molecule SMILES: C1C2C3C4C5C(C2N14)N35
Rotational constants A, B, C (GHz): 3.75452, 2.1374, 2.11799
Dipole moment mu (Debye): 1.0639
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 750.5435
Zero-point vibrational energy (Hartree): 0.141381
Internal energy at 0 K (Hartree): -380.798731
Internal energy at 298.15 K (Hartree): -380.793741
Enthalpy at 298.15 K (Hartree): -380.792797
Free energy at 298.15 K (Hartree): -380.82773
Heat capacity at 298.15 K (cal/mol K): 22.888
Atomization energy at 0 K (kcal/mol): -1695.165990289
Atomization energy at 298.15 K (kcal/mol): -1707.1445095901
Atomization enthalpy at 298.15 K (kcal/mol): -1716.627425598
Atomization free energy at 298.15 K (kcal/mol): -1577.118997209