Molecule SMILES: c1c-2cnonc2cn1
Rotational constants A, B, C (GHz): 4.14632, 1.66762, 1.18929
Dipole moment mu (Debye): 1.7686
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.1117
HOMO-LUMO gap (Hartree): 0.1353
Electronic spatial extent r2 (Bohr^2): 916.4737
Zero-point vibrational energy (Hartree): 0.079356
Internal energy at 0 K (Hartree): -431.605665
Internal energy at 298.15 K (Hartree): -431.599756
Enthalpy at 298.15 K (Hartree): -431.598812
Free energy at 298.15 K (Hartree): -431.635925
Heat capacity at 298.15 K (cal/mol K): 23.189
Atomization energy at 0 K (kcal/mol): -1289.420553416
Atomization energy at 298.15 K (kcal/mol): -1296.3783732081
Atomization enthalpy at 298.15 K (kcal/mol): -1302.896309191
Atomization free energy at 298.15 K (kcal/mol): -1205.028123024