Molecule SMILES: OC(C#N)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.43775, 1.34191, 1.13052
Dipole moment mu (Debye): 3.1649
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1090.7639
Zero-point vibrational energy (Hartree): 0.098176
Internal energy at 0 K (Hartree): -473.804103
Internal energy at 298.15 K (Hartree): -473.795335
Enthalpy at 298.15 K (Hartree): -473.794391
Free energy at 298.15 K (Hartree): -473.838226
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1437.79882152
Atomization energy at 298.15 K (kcal/mol): -1444.739698569
Atomization enthalpy at 298.15 K (kcal/mol): -1452.443626562
Atomization free energy at 298.15 K (kcal/mol): -1342.563663117