Molecule SMILES: CN=C1OCOCC1O
Rotational constants A, B, C (GHz): 2.34652, 1.55176, 1.02365
Dipole moment mu (Debye): 1.9991
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1170.0638
Zero-point vibrational energy (Hartree): 0.14786
Internal energy at 0 K (Hartree): -476.222624
Internal energy at 298.15 K (Hartree): -476.213797
Enthalpy at 298.15 K (Hartree): -476.212853
Free energy at 298.15 K (Hartree): -476.256808
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1699.739275881
Atomization energy at 298.15 K (kcal/mol): -1710.197340875
Atomization enthalpy at 298.15 K (kcal/mol): -1720.273252888
Atomization free energy at 298.15 K (kcal/mol): -1577.800471983