Molecule SMILES: CCOC1=NCC2CN12
Rotational constants A, B, C (GHz): 4.41008, 1.00512, 0.87585
Dipole moment mu (Debye): 0.9525
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1370.7296
Zero-point vibrational energy (Hartree): 0.160465
Internal energy at 0 K (Hartree): -419.199272
Internal energy at 298.15 K (Hartree): -419.190914
Enthalpy at 298.15 K (Hartree): -419.18997
Free energy at 298.15 K (Hartree): -419.232737
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1809.490599981
Atomization energy at 298.15 K (kcal/mol): -1821.132146949
Atomization enthalpy at 298.15 K (kcal/mol): -1831.801054967
Atomization free energy at 298.15 K (kcal/mol): -1680.619076651