Molecule SMILES: OCC12OCC1NC2=N
Rotational constants A, B, C (GHz): 2.39825, 1.73425, 1.25723
Dipole moment mu (Debye): 5.3311
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1023.9475
Zero-point vibrational energy (Hartree): 0.136513
Internal energy at 0 K (Hartree): -455.100531
Internal energy at 298.15 K (Hartree): -455.092464
Enthalpy at 298.15 K (Hartree): -455.09152
Free energy at 298.15 K (Hartree): -455.13307
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1611.1965009631
Atomization energy at 298.15 K (kcal/mol): -1621.242920053
Atomization enthalpy at 298.15 K (kcal/mol): -1630.725836061
Atomization free energy at 298.15 K (kcal/mol): -1494.858842399