Molecule SMILES: COc1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 3.36517, 2.00889, 1.32765
Dipole moment mu (Debye): 2.0238
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 896.982
Zero-point vibrational energy (Hartree): 0.120297
Internal energy at 0 K (Hartree): -395.997177
Internal energy at 298.15 K (Hartree): -395.989201
Enthalpy at 298.15 K (Hartree): -395.988257
Free energy at 298.15 K (Hartree): -396.029983
Heat capacity at 298.15 K (cal/mol K): 28.375
Atomization energy at 0 K (kcal/mol): -1438.2606681441
Atomization energy at 298.15 K (kcal/mol): -1446.586457556
Atomization enthalpy at 298.15 K (kcal/mol): -1454.884009063
Atomization free energy at 298.15 K (kcal/mol): -1337.8510705271