Molecule SMILES: OC(C#N)C(C=O)C=O
Rotational constants A, B, C (GHz): 2.24273, 1.28512, 0.91609
Dipole moment mu (Debye): 2.2875
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1211.3663
Zero-point vibrational energy (Hartree): 0.096915
Internal energy at 0 K (Hartree): -473.831419
Internal energy at 298.15 K (Hartree): -473.8218
Enthalpy at 298.15 K (Hartree): -473.820856
Free energy at 298.15 K (Hartree): -473.867498
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1454.939857364
Atomization energy at 298.15 K (kcal/mol): -1461.3467242541
Atomization enthalpy at 298.15 K (kcal/mol): -1469.050652247
Atomization free energy at 298.15 K (kcal/mol): -1360.932106565