Molecule SMILES: CCC(=O)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.36774, 1.34282, 0.93223
Dipole moment mu (Debye): 2.97
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1255.8553
Zero-point vibrational energy (Hartree): 0.134623
Internal energy at 0 K (Hartree): -418.017158
Internal energy at 298.15 K (Hartree): -418.007886
Enthalpy at 298.15 K (Hartree): -418.006942
Free energy at 298.15 K (Hartree): -418.051783
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1695.5550458691
Atomization energy at 298.15 K (kcal/mol): -1704.845944123
Atomization enthalpy at 298.15 K (kcal/mol): -1714.328860131
Atomization free energy at 298.15 K (kcal/mol): -1580.782394751