Molecule SMILES: c1c-2cnnoc2cn1
Rotational constants A, B, C (GHz): 4.15548, 1.67069, 1.19161
Dipole moment mu (Debye): 2.1326
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.1259
HOMO-LUMO gap (Hartree): 0.1038
Electronic spatial extent r2 (Bohr^2): 914.875
Zero-point vibrational energy (Hartree): 0.078219
Internal energy at 0 K (Hartree): -431.617399
Internal energy at 298.15 K (Hartree): -431.61119
Enthalpy at 298.15 K (Hartree): -431.610246
Free energy at 298.15 K (Hartree): -431.6479
Heat capacity at 298.15 K (cal/mol K): 24.101
Atomization energy at 0 K (kcal/mol): -1296.783744022
Atomization energy at 298.15 K (kcal/mol): -1303.5533111141
Atomization enthalpy at 298.15 K (kcal/mol): -1310.071247097
Atomization free energy at 298.15 K (kcal/mol): -1212.542543299