Molecule SMILES: CC(O)(CCC#N)C#N
Rotational constants A, B, C (GHz): 3.17737, 0.82303, 0.75663
Dipole moment mu (Debye): 3.1
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.316
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1494.6074
Zero-point vibrational energy (Hartree): 0.133769
Internal energy at 0 K (Hartree): -418.036264
Internal energy at 298.15 K (Hartree): -418.026313
Enthalpy at 298.15 K (Hartree): -418.025368
Free energy at 298.15 K (Hartree): -418.071577
Heat capacity at 298.15 K (cal/mol K): 35.221
Atomization energy at 0 K (kcal/mol): -1707.5442328231
Atomization energy at 298.15 K (kcal/mol): -1716.4090524661
Atomization enthalpy at 298.15 K (kcal/mol): -1725.891340965
Atomization free energy at 298.15 K (kcal/mol): -1593.203307897