Molecule SMILES: Cc1cc(no1)C(=N)N
Rotational constants A, B, C (GHz): 4.50409, 1.04654, 0.85438
Dipole moment mu (Debye): 0.4961
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1311.6254
Zero-point vibrational energy (Hartree): 0.124797
Internal energy at 0 K (Hartree): -434.084178
Internal energy at 298.15 K (Hartree): -434.075597
Enthalpy at 298.15 K (Hartree): -434.074653
Free energy at 298.15 K (Hartree): -434.117781
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1589.0065277051
Atomization energy at 298.15 K (kcal/mol): -1597.8418544251
Atomization enthalpy at 298.15 K (kcal/mol): -1606.7317744281
Atomization free energy at 298.15 K (kcal/mol): -1479.969936356