Molecule SMILES: CC(=NO)COC(=O)N
Rotational constants A, B, C (GHz): 4.13696, 0.78072, 0.74591
Dipole moment mu (Debye): 2.1482
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1520.622
Zero-point vibrational energy (Hartree): 0.133698
Internal energy at 0 K (Hartree): -492.287276
Internal energy at 298.15 K (Hartree): -492.277136
Enthalpy at 298.15 K (Hartree): -492.276192
Free energy at 298.15 K (Hartree): -492.323459
Heat capacity at 298.15 K (cal/mol K): 35.471
Atomization energy at 0 K (kcal/mol): -1591.7048164051
Atomization energy at 298.15 K (kcal/mol): -1600.449781829
Atomization enthalpy at 298.15 K (kcal/mol): -1609.932697837
Atomization free energy at 298.15 K (kcal/mol): -1477.397776965