Molecule SMILES: CNc1c(nn[nH]1)OC
Rotational constants A, B, C (GHz): 2.70658, 1.31245, 0.90889
Dipole moment mu (Debye): 4.18
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1271.72
Zero-point vibrational energy (Hartree): 0.136536
Internal energy at 0 K (Hartree): -451.299978
Internal energy at 298.15 K (Hartree): -451.290731
Enthalpy at 298.15 K (Hartree): -451.289787
Free energy at 298.15 K (Hartree): -451.335388
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1575.4761786471
Atomization energy at 298.15 K (kcal/mol): -1584.781509608
Atomization enthalpy at 298.15 K (kcal/mol): -1594.264425616
Atomization free energy at 298.15 K (kcal/mol): -1460.579908256