Molecule SMILES: COc1ncc(o1)N
Rotational constants A, B, C (GHz): 6.80554, 1.35335, 1.14399
Dipole moment mu (Debye): 1.1264
Isotropic polarizability alpha (Bohr^3): 60.62
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1001.8234
Zero-point vibrational energy (Hartree): 0.107959
Internal energy at 0 K (Hartree): -415.880611
Internal energy at 298.15 K (Hartree): -415.873001
Enthalpy at 298.15 K (Hartree): -415.872057
Free energy at 298.15 K (Hartree): -415.912667
Heat capacity at 298.15 K (cal/mol K): 26.908
Atomization energy at 0 K (kcal/mol): -1377.385392545
Atomization energy at 298.15 K (kcal/mol): -1385.052297507
Atomization enthalpy at 298.15 K (kcal/mol): -1392.756853009
Atomization free energy at 298.15 K (kcal/mol): -1283.242727311