Molecule SMILES: Cc1cc(n[nH]1)C
Rotational constants A, B, C (GHz): 7.29174, 1.95107, 1.56925
Dipole moment mu (Debye): 2.3692
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 793.846
Zero-point vibrational energy (Hartree): 0.126068
Internal energy at 0 K (Hartree): -304.737418
Internal energy at 298.15 K (Hartree): -304.730148
Enthalpy at 298.15 K (Hartree): -304.729203
Free energy at 298.15 K (Hartree): -304.769128
Heat capacity at 298.15 K (cal/mol K): 25.553
Atomization energy at 0 K (kcal/mol): -1464.387632868
Atomization energy at 298.15 K (kcal/mol): -1473.157071143
Atomization enthalpy at 298.15 K (kcal/mol): -1481.45462265
Atomization free energy at 298.15 K (kcal/mol): -1366.2960534971