Molecule SMILES: C(C#N)OC(C=O)C=O
Rotational constants A, B, C (GHz): 2.35762, 1.09593, 0.88058
Dipole moment mu (Debye): 1.8123
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1287.0707
Zero-point vibrational energy (Hartree): 0.096832
Internal energy at 0 K (Hartree): -473.823771
Internal energy at 298.15 K (Hartree): -473.814481
Enthalpy at 298.15 K (Hartree): -473.813537
Free energy at 298.15 K (Hartree): -473.859263
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1450.1406685321
Atomization energy at 298.15 K (kcal/mol): -1456.753985883
Atomization enthalpy at 298.15 K (kcal/mol): -1464.457913876
Atomization free energy at 298.15 K (kcal/mol): -1355.76456995