Molecule SMILES: C1C2CC3C4C=CC12N34
Rotational constants A, B, C (GHz): 2.81422, 2.24049, 1.67123
Dipole moment mu (Debye): 1.6787
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 861.4563
Zero-point vibrational energy (Hartree): 0.150859
Internal energy at 0 K (Hartree): -364.759322
Internal energy at 298.15 K (Hartree): -364.75307
Enthalpy at 298.15 K (Hartree): -364.752126
Free energy at 298.15 K (Hartree): -364.789444
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1819.0406594521
Atomization energy at 298.15 K (kcal/mol): -1831.1164426481
Atomization enthalpy at 298.15 K (kcal/mol): -1841.192354661
Atomization free energy at 298.15 K (kcal/mol): -1695.3209850121