Molecule SMILES: c1c[nH]cc-2cncc12
Rotational constants A, B, C (GHz): 4.01623, 1.6171, 1.1529
Dipole moment mu (Debye): 6.6371
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.1395
Electronic spatial extent r2 (Bohr^2): 984.8495
Zero-point vibrational energy (Hartree): 0.117825
Internal energy at 0 K (Hartree): -379.732276
Internal energy at 298.15 K (Hartree): -379.726149
Enthalpy at 298.15 K (Hartree): -379.725205
Free energy at 298.15 K (Hartree): -379.762539
Heat capacity at 298.15 K (cal/mol K): 25.305
Atomization energy at 0 K (kcal/mol): -1653.807499608
Atomization energy at 298.15 K (kcal/mol): -1663.2954356881
Atomization enthalpy at 298.15 K (kcal/mol): -1671.592359686
Atomization free energy at 298.15 K (kcal/mol): -1549.924639676