Molecule SMILES: C(C#N)OC(=O)C=O
Rotational constants A, B, C (GHz): 7.26281, 0.9363, 0.83368
Dipole moment mu (Debye): 0.2528
Isotropic polarizability alpha (Bohr^3): 54.1
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.1822
Electronic spatial extent r2 (Bohr^2): 1222.7224
Zero-point vibrational energy (Hartree): 0.069586
Internal energy at 0 K (Hartree): -434.562648
Internal energy at 298.15 K (Hartree): -434.554664
Enthalpy at 298.15 K (Hartree): -434.55372
Free energy at 298.15 K (Hartree): -434.596708
Heat capacity at 298.15 K (cal/mol K): 25.642
Atomization energy at 0 K (kcal/mol): -1190.4743067871
Atomization energy at 298.15 K (kcal/mol): -1195.240865151
Atomization enthalpy at 298.15 K (kcal/mol): -1201.166432638
Atomization free energy at 298.15 K (kcal/mol): -1117.697695494