Molecule SMILES: CC(CN)(OC=O)C#N
Rotational constants A, B, C (GHz): 1.95388, 1.25529, 1.129
Dipole moment mu (Debye): 4.6605
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1211.662
Zero-point vibrational energy (Hartree): 0.133313
Internal energy at 0 K (Hartree): -455.166515
Internal energy at 298.15 K (Hartree): -455.156392
Enthalpy at 298.15 K (Hartree): -455.155448
Free energy at 298.15 K (Hartree): -455.201726
Heat capacity at 298.15 K (cal/mol K): 35.273
Atomization energy at 0 K (kcal/mol): -1652.6020548191
Atomization energy at 298.15 K (kcal/mol): -1661.358315405
Atomization enthalpy at 298.15 K (kcal/mol): -1670.841231413
Atomization free energy at 298.15 K (kcal/mol): -1537.941100303