Molecule SMILES: CC(=O)C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.30345, 1.08972, 0.92265
Dipole moment mu (Debye): 3.8427
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.1415
HOMO-LUMO gap (Hartree): 0.1319
Electronic spatial extent r2 (Bohr^2): 1217.9702
Zero-point vibrational energy (Hartree): 0.072945
Internal energy at 0 K (Hartree): -472.647816
Internal energy at 298.15 K (Hartree): -472.638353
Enthalpy at 298.15 K (Hartree): -472.637409
Free energy at 298.15 K (Hartree): -472.683919
Heat capacity at 298.15 K (cal/mol K): 30.589
Atomization energy at 0 K (kcal/mol): -1340.0699423511
Atomization energy at 298.15 K (kcal/mol): -1344.797595157
Atomization enthalpy at 298.15 K (kcal/mol): -1351.3155311401
Atomization free energy at 298.15 K (kcal/mol): -1259.44821354