Molecule SMILES: CCOc1cnncn1
Rotational constants A, B, C (GHz): 5.39299, 0.95586, 0.82027
Dipole moment mu (Debye): 4.257
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0565
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1362.2618
Zero-point vibrational energy (Hartree): 0.125264
Internal energy at 0 K (Hartree): -434.08466
Internal energy at 298.15 K (Hartree): -434.076682
Enthalpy at 298.15 K (Hartree): -434.075738
Free energy at 298.15 K (Hartree): -434.11795
Heat capacity at 298.15 K (cal/mol K): 28.614
Atomization energy at 0 K (kcal/mol): -1589.308987043
Atomization energy at 298.15 K (kcal/mol): -1598.52270169
Atomization enthalpy at 298.15 K (kcal/mol): -1607.412621693
Atomization free energy at 298.15 K (kcal/mol): -1480.075985377