Molecule SMILES: c1cc-2c[nH]cnc2c1
Rotational constants A, B, C (GHz): 3.93363, 1.68089, 1.17766
Dipole moment mu (Debye): 4.6372
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1465
Electronic spatial extent r2 (Bohr^2): 972.9127
Zero-point vibrational energy (Hartree): 0.117439
Internal energy at 0 K (Hartree): -379.733306
Internal energy at 298.15 K (Hartree): -379.727168
Enthalpy at 298.15 K (Hartree): -379.726224
Free energy at 298.15 K (Hartree): -379.763536
Heat capacity at 298.15 K (cal/mol K): 25.499
Atomization energy at 0 K (kcal/mol): -1654.453833878
Atomization energy at 298.15 K (kcal/mol): -1663.934867359
Atomization enthalpy at 298.15 K (kcal/mol): -1672.231791357
Atomization free energy at 298.15 K (kcal/mol): -1550.550266149