Molecule SMILES: CCOCC(=O)OC=N
Rotational constants A, B, C (GHz): 7.12006, 0.58465, 0.54581
Dipole moment mu (Debye): 1.322
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1995.2198
Zero-point vibrational energy (Hartree): 0.14436
Internal energy at 0 K (Hartree): -476.241949
Internal energy at 298.15 K (Hartree): -476.231628
Enthalpy at 298.15 K (Hartree): -476.230684
Free energy at 298.15 K (Hartree): -476.278961
Heat capacity at 298.15 K (cal/mol K): 34.306
Atomization energy at 0 K (kcal/mol): -1711.8658873061
Atomization energy at 298.15 K (kcal/mol): -1721.386453854
Atomization enthalpy at 298.15 K (kcal/mol): -1731.462365867
Atomization free energy at 298.15 K (kcal/mol): -1591.7016788601