Molecule SMILES: COc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.36321, 1.99137, 1.30381
Dipole moment mu (Debye): 2.1885
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 904.9442
Zero-point vibrational energy (Hartree): 0.120475
Internal energy at 0 K (Hartree): -395.975111
Internal energy at 298.15 K (Hartree): -395.967119
Enthalpy at 298.15 K (Hartree): -395.966175
Free energy at 298.15 K (Hartree): -396.008025
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1424.4140545501
Atomization energy at 298.15 K (kcal/mol): -1432.7298038181
Atomization enthalpy at 298.15 K (kcal/mol): -1441.027355325
Atomization free energy at 298.15 K (kcal/mol): -1324.072227905