Molecule SMILES: COc1ncnc(n1)N
Rotational constants A, B, C (GHz): 4.07806, 1.2368, 0.95473
Dipole moment mu (Debye): 0.8267
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1174.787
Zero-point vibrational energy (Hartree): 0.114901
Internal energy at 0 K (Hartree): -450.202064
Internal energy at 298.15 K (Hartree): -450.193878
Enthalpy at 298.15 K (Hartree): -450.192934
Free energy at 298.15 K (Hartree): -450.235038
Heat capacity at 298.15 K (cal/mol K): 29.193
Atomization energy at 0 K (kcal/mol): -1514.376882335
Atomization energy at 298.15 K (kcal/mol): -1522.570894857
Atomization enthalpy at 298.15 K (kcal/mol): -1530.867818855
Atomization free energy at 298.15 K (kcal/mol): -1411.322961792