Molecule SMILES: Cc1cccc(c1N)N
Rotational constants A, B, C (GHz): 2.28366, 1.78592, 1.01191
Dipole moment mu (Debye): 1.27
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.184
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1169.3015
Zero-point vibrational energy (Hartree): 0.162008
Internal energy at 0 K (Hartree): -382.145807
Internal energy at 298.15 K (Hartree): -382.137276
Enthalpy at 298.15 K (Hartree): -382.136332
Free energy at 298.15 K (Hartree): -382.178226
Heat capacity at 298.15 K (cal/mol K): 33.998
Atomization energy at 0 K (kcal/mol): -1912.616684059
Atomization energy at 298.15 K (kcal/mol): -1924.150299479
Atomization enthalpy at 298.15 K (kcal/mol): -1934.819207497
Atomization free energy at 298.15 K (kcal/mol): -1783.344809987