Molecule SMILES: C1OC2=NCCCNC12
Rotational constants A, B, C (GHz): 2.75103, 1.64972, 1.12371
Dipole moment mu (Debye): 3.8197
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1089.1551
Zero-point vibrational energy (Hartree): 0.162812
Internal energy at 0 K (Hartree): -419.191102
Internal energy at 298.15 K (Hartree): -419.183453
Enthalpy at 298.15 K (Hartree): -419.182509
Free energy at 298.15 K (Hartree): -419.223333
Heat capacity at 298.15 K (cal/mol K): 29.752
Atomization energy at 0 K (kcal/mol): -1804.363851451
Atomization energy at 298.15 K (kcal/mol): -1816.4503023001
Atomization enthalpy at 298.15 K (kcal/mol): -1827.119210318
Atomization free energy at 298.15 K (kcal/mol): -1674.7179820151