Molecule SMILES: COc1cc(cnc1)N
Rotational constants A, B, C (GHz): 3.72602, 1.14352, 0.88057
Dipole moment mu (Debye): 2.1902
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1286.0414
Zero-point vibrational energy (Hartree): 0.137796
Internal energy at 0 K (Hartree): -418.056153
Internal energy at 298.15 K (Hartree): -418.047966
Enthalpy at 298.15 K (Hartree): -418.047022
Free energy at 298.15 K (Hartree): -418.088783
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1720.024759324
Atomization energy at 298.15 K (kcal/mol): -1729.996504843
Atomization enthalpy at 298.15 K (kcal/mol): -1739.479420851
Atomization free energy at 298.15 K (kcal/mol): -1604.000227751