Molecule SMILES: O=CC(OCC#N)C#N
Rotational constants A, B, C (GHz): 3.18582, 0.86261, 0.70425
Dipole moment mu (Debye): 2.9778
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.3002
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1468.0382
Zero-point vibrational energy (Hartree): 0.085829
Internal energy at 0 K (Hartree): -452.741402
Internal energy at 298.15 K (Hartree): -452.732039
Enthalpy at 298.15 K (Hartree): -452.731095
Free energy at 298.15 K (Hartree): -452.777576
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1386.5250611301
Atomization energy at 298.15 K (kcal/mol): -1392.20401758
Atomization enthalpy at 298.15 K (kcal/mol): -1399.314949568
Atomization free energy at 298.15 K (kcal/mol): -1299.210321325