Molecule SMILES: CN=C1OCOCC=C1
Rotational constants A, B, C (GHz): 3.49787, 1.22075, 0.94576
Dipole moment mu (Debye): 2.6108
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1242.0766
Zero-point vibrational energy (Hartree): 0.148228
Internal energy at 0 K (Hartree): -439.088005
Internal energy at 298.15 K (Hartree): -439.079494
Enthalpy at 298.15 K (Hartree): -439.07855
Free energy at 298.15 K (Hartree): -439.121808
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1751.940494573
Atomization energy at 298.15 K (kcal/mol): -1762.59747992
Atomization enthalpy at 298.15 K (kcal/mol): -1772.673391933
Atomization free energy at 298.15 K (kcal/mol): -1630.018633418