Molecule SMILES: O=C1NC2=C(NCC2)O1
Rotational constants A, B, C (GHz): 4.7209, 1.28394, 1.0293
Dipole moment mu (Debye): 5.1021
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1089.9967
Zero-point vibrational energy (Hartree): 0.116179
Internal energy at 0 K (Hartree): -453.983612
Internal energy at 298.15 K (Hartree): -453.976696
Enthalpy at 298.15 K (Hartree): -453.975752
Free energy at 298.15 K (Hartree): -454.01493
Heat capacity at 298.15 K (cal/mol K): 26.813
Atomization energy at 0 K (kcal/mol): -1538.171396106
Atomization energy at 298.15 K (kcal/mol): -1547.162972567
Atomization enthalpy at 298.15 K (kcal/mol): -1555.459896565
Atomization free energy at 298.15 K (kcal/mol): -1434.438510825