Molecule SMILES: c1c2cocc2ncn1
Rotational constants A, B, C (GHz): 4.15344, 1.67302, 1.19263
Dipole moment mu (Debye): 2.4651
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1528
Electronic spatial extent r2 (Bohr^2): 928.2649
Zero-point vibrational energy (Hartree): 0.093416
Internal energy at 0 K (Hartree): -415.656533
Internal energy at 298.15 K (Hartree): -415.650753
Enthalpy at 298.15 K (Hartree): -415.649809
Free energy at 298.15 K (Hartree): -415.686635
Heat capacity at 298.15 K (cal/mol K): 23.027
Atomization energy at 0 K (kcal/mol): -1469.9448525721
Atomization energy at 298.15 K (kcal/mol): -1477.872801278
Atomization enthalpy at 298.15 K (kcal/mol): -1484.983733266
Atomization free energy at 298.15 K (kcal/mol): -1379.0759017911