Molecule SMILES: NC(=O)OCCOC=N
Rotational constants A, B, C (GHz): 2.60676, 1.01014, 0.82847
Dipole moment mu (Debye): 3.0477
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1387.7216
Zero-point vibrational energy (Hartree): 0.135093
Internal energy at 0 K (Hartree): -492.318225
Internal energy at 298.15 K (Hartree): -492.308509
Enthalpy at 298.15 K (Hartree): -492.307565
Free energy at 298.15 K (Hartree): -492.354586
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1611.125592446
Atomization energy at 298.15 K (kcal/mol): -1620.136621686
Atomization enthalpy at 298.15 K (kcal/mol): -1629.619537694
Atomization free energy at 298.15 K (kcal/mol): -1496.930249608