Molecule SMILES: Cn1nc2c(n1)nc[nH]2
Rotational constants A, B, C (GHz): 5.43092, 1.36895, 1.1012
Dipole moment mu (Debye): 3.3732
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1029.4954
Zero-point vibrational energy (Hartree): 0.104828
Internal energy at 0 K (Hartree): -429.055101
Internal energy at 298.15 K (Hartree): -429.048166
Enthalpy at 298.15 K (Hartree): -429.047222
Free energy at 298.15 K (Hartree): -429.08685
Heat capacity at 298.15 K (cal/mol K): 25.581
Atomization energy at 0 K (kcal/mol): -1410.227958587
Atomization energy at 298.15 K (kcal/mol): -1418.318432124
Atomization enthalpy at 298.15 K (kcal/mol): -1426.022360117
Atomization free energy at 298.15 K (kcal/mol): -1313.038737158