Molecule SMILES: CC(OCC=O)C#N
Rotational constants A, B, C (GHz): 4.94527, 0.91517, 0.7989
Dipole moment mu (Debye): 3.3139
Isotropic polarizability alpha (Bohr^3): 63.21
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1340.7912
Zero-point vibrational energy (Hartree): 0.115189
Internal energy at 0 K (Hartree): -399.802312
Internal energy at 298.15 K (Hartree): -399.793181
Enthalpy at 298.15 K (Hartree): -399.792237
Free energy at 298.15 K (Hartree): -399.837652
Heat capacity at 298.15 K (cal/mol K): 30.078
Atomization energy at 0 K (kcal/mol): -1476.856236698
Atomization energy at 298.15 K (kcal/mol): -1484.457880724
Atomization enthalpy at 298.15 K (kcal/mol): -1492.755432231
Atomization free energy at 298.15 K (kcal/mol): -1378.396937053