Molecule SMILES: Cn1c2c(cc[nH]2)cn1
Rotational constants A, B, C (GHz): 3.42187, 1.68133, 1.13551
Dipole moment mu (Debye): 3.7261
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1024.8605
Zero-point vibrational energy (Hartree): 0.127396
Internal energy at 0 K (Hartree): -396.954665
Internal energy at 298.15 K (Hartree): -396.946985
Enthalpy at 298.15 K (Hartree): -396.946041
Free energy at 298.15 K (Hartree): -396.98751
Heat capacity at 298.15 K (cal/mol K): 28.425
Atomization energy at 0 K (kcal/mol): -1644.411807351
Atomization energy at 298.15 K (kcal/mol): -1653.813147189
Atomization enthalpy at 298.15 K (kcal/mol): -1662.703067192
Atomization free energy at 298.15 K (kcal/mol): -1535.155587852