Molecule SMILES: Cn1ccc2c1[nH]cn2
Rotational constants A, B, C (GHz): 3.3579, 1.7045, 1.13876
Dipole moment mu (Debye): 5.2482
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1021.2175
Zero-point vibrational energy (Hartree): 0.127235
Internal energy at 0 K (Hartree): -396.967029
Internal energy at 298.15 K (Hartree): -396.959316
Enthalpy at 298.15 K (Hartree): -396.958372
Free energy at 298.15 K (Hartree): -397.000611
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1652.1703286271
Atomization energy at 298.15 K (kcal/mol): -1661.5509606681
Atomization enthalpy at 298.15 K (kcal/mol): -1670.440880671
Atomization free energy at 298.15 K (kcal/mol): -1543.376583261