Molecule SMILES: C(C=O)OC(=O)CC#N
Rotational constants A, B, C (GHz): 3.44459, 0.86826, 0.75875
Dipole moment mu (Debye): 2.3412
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1427.0219
Zero-point vibrational energy (Hartree): 0.097773
Internal energy at 0 K (Hartree): -473.866348
Internal energy at 298.15 K (Hartree): -473.857031
Enthalpy at 298.15 K (Hartree): -473.856087
Free energy at 298.15 K (Hartree): -473.903252
Heat capacity at 298.15 K (cal/mol K): 30.582
Atomization energy at 0 K (kcal/mol): -1476.8581192251
Atomization energy at 298.15 K (kcal/mol): -1483.454493833
Atomization enthalpy at 298.15 K (kcal/mol): -1491.158421826
Atomization free energy at 298.15 K (kcal/mol): -1383.368063351