Molecule SMILES: COC=Nc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.77262, 0.76031, 0.68656
Dipole moment mu (Debye): 2.2172
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1582.5421
Zero-point vibrational energy (Hartree): 0.12521
Internal energy at 0 K (Hartree): -434.099544
Internal energy at 298.15 K (Hartree): -434.090968
Enthalpy at 298.15 K (Hartree): -434.090024
Free energy at 298.15 K (Hartree): -434.134069
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1598.648830999
Atomization energy at 298.15 K (kcal/mol): -1607.487295264
Atomization enthalpy at 298.15 K (kcal/mol): -1616.377215267
Atomization free energy at 298.15 K (kcal/mol): -1490.190802948