Molecule SMILES: CCC1NCCOC1=N
Rotational constants A, B, C (GHz): 2.47511, 1.37048, 0.92774
Dipole moment mu (Debye): 3.0464
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1297.8926
Zero-point vibrational energy (Hartree): 0.184501
Internal energy at 0 K (Hartree): -420.417261
Internal energy at 298.15 K (Hartree): -420.408293
Enthalpy at 298.15 K (Hartree): -420.407349
Free energy at 298.15 K (Hartree): -420.451342
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1945.938039468
Atomization energy at 298.15 K (kcal/mol): -1958.9739114341
Atomization enthalpy at 298.15 K (kcal/mol): -1970.828811462
Atomization free energy at 298.15 K (kcal/mol): -1804.08209991