Molecule SMILES: Cc1cncnc1OC
Rotational constants A, B, C (GHz): 2.55048, 1.64401, 1.01223
Dipole moment mu (Debye): 2.2894
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1148.3095
Zero-point vibrational energy (Hartree): 0.137344
Internal energy at 0 K (Hartree): -418.073622
Internal energy at 298.15 K (Hartree): -418.065284
Enthalpy at 298.15 K (Hartree): -418.064339
Free energy at 298.15 K (Hartree): -418.1067
Heat capacity at 298.15 K (cal/mol K): 30.159
Atomization energy at 0 K (kcal/mol): -1730.986714045
Atomization energy at 298.15 K (kcal/mol): -1740.8637057051
Atomization enthalpy at 298.15 K (kcal/mol): -1750.345994204
Atomization free energy at 298.15 K (kcal/mol): -1615.243306504