Molecule SMILES: COC=Nc1conn1
Rotational constants A, B, C (GHz): 6.956, 0.75379, 0.68306
Dipole moment mu (Debye): 3.3031
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1549.5002
Zero-point vibrational energy (Hartree): 0.099524
Internal energy at 0 K (Hartree): -469.972198
Internal energy at 298.15 K (Hartree): -469.963803
Enthalpy at 298.15 K (Hartree): -469.962859
Free energy at 298.15 K (Hartree): -470.006981
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1382.404837036
Atomization energy at 298.15 K (kcal/mol): -1389.579147433
Atomization enthalpy at 298.15 K (kcal/mol): -1397.283075426
Atomization free energy at 298.15 K (kcal/mol): -1287.223644407