Molecule SMILES: CC(=O)OC(CN)C#N
Rotational constants A, B, C (GHz): 1.89172, 1.31078, 0.88962
Dipole moment mu (Debye): 4.9819
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1335.9847
Zero-point vibrational energy (Hartree): 0.133952
Internal energy at 0 K (Hartree): -455.182529
Internal energy at 298.15 K (Hartree): -455.172297
Enthalpy at 298.15 K (Hartree): -455.171353
Free energy at 298.15 K (Hartree): -455.219323
Heat capacity at 298.15 K (cal/mol K): 34.612
Atomization energy at 0 K (kcal/mol): -1662.6509839451
Atomization energy at 298.15 K (kcal/mol): -1671.3388460501
Atomization enthalpy at 298.15 K (kcal/mol): -1680.821762058
Atomization free energy at 298.15 K (kcal/mol): -1548.983376176