Molecule SMILES: Cc1ncnc(n1)OC
Rotational constants A, B, C (GHz): 3.98473, 1.21562, 0.94239
Dipole moment mu (Debye): 1.0625
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1220.7588
Zero-point vibrational energy (Hartree): 0.125289
Internal energy at 0 K (Hartree): -434.134561
Internal energy at 298.15 K (Hartree): -434.126205
Enthalpy at 298.15 K (Hartree): -434.12526
Free energy at 298.15 K (Hartree): -434.168332
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1620.622313652
Atomization energy at 298.15 K (kcal/mol): -1629.5988298971
Atomization enthalpy at 298.15 K (kcal/mol): -1638.4881223911
Atomization free energy at 298.15 K (kcal/mol): -1511.691143815