Molecule SMILES: Cn1c2cc[nH]c2cn1
Rotational constants A, B, C (GHz): 3.48717, 1.64755, 1.12688
Dipole moment mu (Debye): 2.4142
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1029.9196
Zero-point vibrational energy (Hartree): 0.127857
Internal energy at 0 K (Hartree): -396.958567
Internal energy at 298.15 K (Hartree): -396.9511
Enthalpy at 298.15 K (Hartree): -396.950156
Free energy at 298.15 K (Hartree): -396.990957
Heat capacity at 298.15 K (cal/mol K): 28.133
Atomization energy at 0 K (kcal/mol): -1646.860347469
Atomization energy at 298.15 K (kcal/mol): -1656.395346724
Atomization enthalpy at 298.15 K (kcal/mol): -1665.285266727
Atomization free energy at 298.15 K (kcal/mol): -1537.318611375