Molecule SMILES: c1cncc2c1noc2
Rotational constants A, B, C (GHz): 4.1155, 1.65444, 1.18005
Dipole moment mu (Debye): 1.6536
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 936.3662
Zero-point vibrational energy (Hartree): 0.093183
Internal energy at 0 K (Hartree): -415.631424
Internal energy at 298.15 K (Hartree): -415.625669
Enthalpy at 298.15 K (Hartree): -415.624725
Free energy at 298.15 K (Hartree): -415.661515
Heat capacity at 298.15 K (cal/mol K): 22.961
Atomization energy at 0 K (kcal/mol): -1454.188729091
Atomization energy at 298.15 K (kcal/mol): -1462.132365522
Atomization enthalpy at 298.15 K (kcal/mol): -1469.24329751
Atomization free energy at 298.15 K (kcal/mol): -1363.3128757111