Molecule SMILES: NC(=O)OC(=N)CCO
Rotational constants A, B, C (GHz): 3.21859, 0.83647, 0.69475
Dipole moment mu (Debye): 2.9131
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1564.7673
Zero-point vibrational energy (Hartree): 0.134554
Internal energy at 0 K (Hartree): -492.325685
Internal energy at 298.15 K (Hartree): -492.315813
Enthalpy at 298.15 K (Hartree): -492.314868
Free energy at 298.15 K (Hartree): -492.362325
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1615.806809586
Atomization energy at 298.15 K (kcal/mol): -1624.719947422
Atomization enthalpy at 298.15 K (kcal/mol): -1634.202235921
Atomization free energy at 298.15 K (kcal/mol): -1501.786541759