Molecule SMILES: c1cc-2ncnoc2c1
Rotational constants A, B, C (GHz): 3.94497, 1.7546, 1.21445
Dipole moment mu (Debye): 1.7519
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.1065
HOMO-LUMO gap (Hartree): 0.1154
Electronic spatial extent r2 (Bohr^2): 922.1909
Zero-point vibrational energy (Hartree): 0.091428
Internal energy at 0 K (Hartree): -415.58898
Internal energy at 298.15 K (Hartree): -415.582968
Enthalpy at 298.15 K (Hartree): -415.582023
Free energy at 298.15 K (Hartree): -415.61923
Heat capacity at 298.15 K (cal/mol K): 24.062
Atomization energy at 0 K (kcal/mol): -1427.554737095
Atomization energy at 298.15 K (kcal/mol): -1435.337103713
Atomization enthalpy at 298.15 K (kcal/mol): -1442.447408192
Atomization free energy at 298.15 K (kcal/mol): -1336.778657646