Molecule SMILES: COc1nc([nH]n1)N
Rotational constants A, B, C (GHz): 7.09253, 1.35634, 1.14851
Dipole moment mu (Debye): 3.3948
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 992.7316
Zero-point vibrational energy (Hartree): 0.109153
Internal energy at 0 K (Hartree): -412.060653
Internal energy at 298.15 K (Hartree): -412.053046
Enthalpy at 298.15 K (Hartree): -412.052102
Free energy at 298.15 K (Hartree): -412.092397
Heat capacity at 298.15 K (cal/mol K): 27.331
Atomization energy at 0 K (kcal/mol): -1329.488258084
Atomization energy at 298.15 K (kcal/mol): -1337.156418064
Atomization enthalpy at 298.15 K (kcal/mol): -1344.860973566
Atomization free energy at 298.15 K (kcal/mol): -1234.7896198761