Molecule SMILES: COC=Nc1ncon1
Rotational constants A, B, C (GHz): 6.90037, 0.76877, 0.70926
Dipole moment mu (Debye): 3.2396
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1518.0566
Zero-point vibrational energy (Hartree): 0.100841
Internal energy at 0 K (Hartree): -469.994146
Internal energy at 298.15 K (Hartree): -469.985984
Enthalpy at 298.15 K (Hartree): -469.98504
Free energy at 298.15 K (Hartree): -470.028392
Heat capacity at 298.15 K (cal/mol K): 27.452
Atomization energy at 0 K (kcal/mol): -1396.177404568
Atomization energy at 298.15 K (kcal/mol): -1403.497924562
Atomization enthalpy at 298.15 K (kcal/mol): -1411.2018525551
Atomization free energy at 298.15 K (kcal/mol): -1300.659239606