Molecule SMILES: COc1nccnn1
Rotational constants A, B, C (GHz): 5.37325, 1.75312, 1.33292
Dipole moment mu (Debye): 0.7435
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 864.4179
Zero-point vibrational energy (Hartree): 0.097013
Internal energy at 0 K (Hartree): -394.788137
Internal energy at 298.15 K (Hartree): -394.781563
Enthalpy at 298.15 K (Hartree): -394.780619
Free energy at 298.15 K (Hartree): -394.819065
Heat capacity at 298.15 K (cal/mol K): 23.565
Atomization energy at 0 K (kcal/mol): -1307.428806698
Atomization energy at 298.15 K (kcal/mol): -1314.8572582401
Atomization enthalpy at 298.15 K (kcal/mol): -1321.968817737
Atomization free energy at 298.15 K (kcal/mol): -1219.2117089511