Molecule SMILES: COC=NCC(=O)OC
Rotational constants A, B, C (GHz): 4.77351, 0.68046, 0.60225
Dipole moment mu (Debye): 2.2512
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1819.0623
Zero-point vibrational energy (Hartree): 0.144064
Internal energy at 0 K (Hartree): -476.239483
Internal energy at 298.15 K (Hartree): -476.228535
Enthalpy at 298.15 K (Hartree): -476.227591
Free energy at 298.15 K (Hartree): -476.278923
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -1710.3184501121
Atomization energy at 298.15 K (kcal/mol): -1719.445568517
Atomization enthalpy at 298.15 K (kcal/mol): -1729.52148053
Atomization free energy at 298.15 K (kcal/mol): -1591.677833518