Molecule SMILES: Cc1cn2cc[nH]c2n1
Rotational constants A, B, C (GHz): 5.25607, 1.30598, 1.05288
Dipole moment mu (Debye): 3.1433
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1102.55
Zero-point vibrational energy (Hartree): 0.127008
Internal energy at 0 K (Hartree): -396.984695
Internal energy at 298.15 K (Hartree): -396.977247
Enthalpy at 298.15 K (Hartree): -396.976302
Free energy at 298.15 K (Hartree): -397.016394
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1663.255902621
Atomization energy at 298.15 K (kcal/mol): -1672.802824547
Atomization enthalpy at 298.15 K (kcal/mol): -1681.692117041
Atomization free energy at 298.15 K (kcal/mol): -1553.280557808