Molecule SMILES: COc1cnc(cn1)N
Rotational constants A, B, C (GHz): 5.13924, 1.05683, 0.88214
Dipole moment mu (Debye): 1.7319
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1272.2837
Zero-point vibrational energy (Hartree): 0.125958
Internal energy at 0 K (Hartree): -434.118007
Internal energy at 298.15 K (Hartree): -434.109909
Enthalpy at 298.15 K (Hartree): -434.108965
Free energy at 298.15 K (Hartree): -434.15069
Heat capacity at 298.15 K (cal/mol K): 30.239
Atomization energy at 0 K (kcal/mol): -1610.234529666
Atomization energy at 298.15 K (kcal/mol): -1619.3729432331
Atomization enthalpy at 298.15 K (kcal/mol): -1628.262863236
Atomization free energy at 298.15 K (kcal/mol): -1500.620630037