Molecule SMILES: C1CN(C=C1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.07072, 1.31938, 0.93347
Dipole moment mu (Debye): 2.6788
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0776
HOMO-LUMO gap (Hartree): 0.1419
Electronic spatial extent r2 (Bohr^2): 1193.4799
Zero-point vibrational energy (Hartree): 0.124488
Internal energy at 0 K (Hartree): -437.92875
Internal energy at 298.15 K (Hartree): -437.920474
Enthalpy at 298.15 K (Hartree): -437.91953
Free energy at 298.15 K (Hartree): -437.96247
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1652.349168692
Atomization energy at 298.15 K (kcal/mol): -1661.376513166
Atomization enthalpy at 298.15 K (kcal/mol): -1670.266433169
Atomization free energy at 298.15 K (kcal/mol): -1543.746186062