Molecule SMILES: CCOc1cncn1C
Rotational constants A, B, C (GHz): 2.79602, 1.29782, 0.95958
Dipole moment mu (Debye): 3.9412
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1259.7432
Zero-point vibrational energy (Hartree): 0.159486
Internal energy at 0 K (Hartree): -419.234177
Internal energy at 298.15 K (Hartree): -419.2248
Enthalpy at 298.15 K (Hartree): -419.223856
Free energy at 298.15 K (Hartree): -419.270013
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1831.393801626
Atomization energy at 298.15 K (kcal/mol): -1842.3959169231
Atomization enthalpy at 298.15 K (kcal/mol): -1853.064824941
Atomization free energy at 298.15 K (kcal/mol): -1704.010102135