Molecule SMILES: Cn1c2cnoc2cn1
Rotational constants A, B, C (GHz): 3.61098, 1.63698, 1.13447
Dipole moment mu (Debye): 3.4074
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 993.2854
Zero-point vibrational energy (Hartree): 0.103565
Internal energy at 0 K (Hartree): -432.842901
Internal energy at 298.15 K (Hartree): -432.835987
Enthalpy at 298.15 K (Hartree): -432.835043
Free energy at 298.15 K (Hartree): -432.874949
Heat capacity at 298.15 K (cal/mol K): 25.392
Atomization energy at 0 K (kcal/mol): -1437.945658626
Atomization energy at 298.15 K (kcal/mol): -1446.049937361
Atomization enthalpy at 298.15 K (kcal/mol): -1453.753865354
Atomization free energy at 298.15 K (kcal/mol): -1341.304252554