Molecule SMILES: C1NC2=NCCCOC12
Rotational constants A, B, C (GHz): 2.80526, 1.66735, 1.13935
Dipole moment mu (Debye): 1.4008
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1080.0375
Zero-point vibrational energy (Hartree): 0.162542
Internal energy at 0 K (Hartree): -419.192666
Internal energy at 298.15 K (Hartree): -419.185116
Enthalpy at 298.15 K (Hartree): -419.184172
Free energy at 298.15 K (Hartree): -419.224537
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1805.345275527
Atomization energy at 298.15 K (kcal/mol): -1817.493849767
Atomization enthalpy at 298.15 K (kcal/mol): -1828.162757785
Atomization free energy at 298.15 K (kcal/mol): -1675.473502851