Molecule SMILES: Cn1c2ccoc2nn1
Rotational constants A, B, C (GHz): 3.66996, 1.66247, 1.15253
Dipole moment mu (Debye): 5.0063
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 984.8348
Zero-point vibrational energy (Hartree): 0.103569
Internal energy at 0 K (Hartree): -432.859906
Internal energy at 298.15 K (Hartree): -432.853123
Enthalpy at 298.15 K (Hartree): -432.852179
Free energy at 298.15 K (Hartree): -432.891287
Heat capacity at 298.15 K (cal/mol K): 25.438
Atomization energy at 0 K (kcal/mol): -1448.616449171
Atomization energy at 298.15 K (kcal/mol): -1456.802931585
Atomization enthalpy at 298.15 K (kcal/mol): -1464.506859578
Atomization free energy at 298.15 K (kcal/mol): -1351.556494596