Molecule SMILES: COCC(=N)OCC=O
Rotational constants A, B, C (GHz): 2.87916, 0.80369, 0.69098
Dipole moment mu (Debye): 0.801
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1626.5654
Zero-point vibrational energy (Hartree): 0.143813
Internal energy at 0 K (Hartree): -476.208377
Internal energy at 298.15 K (Hartree): -476.197945
Enthalpy at 298.15 K (Hartree): -476.197001
Free energy at 298.15 K (Hartree): -476.246319
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1690.799155158
Atomization energy at 298.15 K (kcal/mol): -1700.2500682071
Atomization enthalpy at 298.15 K (kcal/mol): -1710.3259802201
Atomization free energy at 298.15 K (kcal/mol): -1571.218530082