Molecule SMILES: NC1=NCCCOC1=N
Rotational constants A, B, C (GHz): 2.41954, 1.68434, 1.08034
Dipole moment mu (Debye): 2.007
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1115.5547
Zero-point vibrational energy (Hartree): 0.150222
Internal energy at 0 K (Hartree): -435.282169
Internal energy at 298.15 K (Hartree): -435.273992
Enthalpy at 298.15 K (Hartree): -435.273048
Free energy at 298.15 K (Hartree): -435.315083
Heat capacity at 298.15 K (cal/mol K): 31.513
Atomization energy at 0 K (kcal/mol): -1712.90504221
Atomization energy at 298.15 K (kcal/mol): -1723.7709880541
Atomization enthalpy at 298.15 K (kcal/mol): -1733.846900067
Atomization free energy at 298.15 K (kcal/mol): -1590.065135388