Molecule SMILES: CC(=N)OCC=O
Rotational constants A, B, C (GHz): 8.27247, 1.23425, 1.08846
Dipole moment mu (Debye): 3.7148
Isotropic polarizability alpha (Bohr^3): 55.9
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1021.4169
Zero-point vibrational energy (Hartree): 0.110553
Internal energy at 0 K (Hartree): -361.728546
Internal energy at 298.15 K (Hartree): -361.72038
Enthalpy at 298.15 K (Hartree): -361.719436
Free energy at 298.15 K (Hartree): -361.76267
Heat capacity at 298.15 K (cal/mol K): 26.574
Atomization energy at 0 K (kcal/mol): -1334.415458752
Atomization energy at 298.15 K (kcal/mol): -1341.73346871
Atomization enthalpy at 298.15 K (kcal/mol): -1349.438651721
Atomization free energy at 298.15 K (kcal/mol): -1244.320226568