Molecule SMILES: OCC12NCC1OC2=N
Rotational constants A, B, C (GHz): 2.38178, 1.73428, 1.22712
Dipole moment mu (Debye): 3.286
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1032.8296
Zero-point vibrational energy (Hartree): 0.136791
Internal energy at 0 K (Hartree): -455.100391
Internal energy at 298.15 K (Hartree): -455.092369
Enthalpy at 298.15 K (Hartree): -455.091425
Free energy at 298.15 K (Hartree): -455.133103
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1611.108649703
Atomization energy at 298.15 K (kcal/mol): -1621.1833066981
Atomization enthalpy at 298.15 K (kcal/mol): -1630.666222706
Atomization free energy at 298.15 K (kcal/mol): -1494.8795501961