Molecule SMILES: CC(O)C(=O)CC#N
Rotational constants A, B, C (GHz): 3.07113, 1.48362, 1.16697
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1018.2541
Zero-point vibrational energy (Hartree): 0.116287
Internal energy at 0 K (Hartree): -399.829452
Internal energy at 298.15 K (Hartree): -399.820673
Enthalpy at 298.15 K (Hartree): -399.819729
Free energy at 298.15 K (Hartree): -399.863402
Heat capacity at 298.15 K (cal/mol K): 30.552
Atomization energy at 0 K (kcal/mol): -1493.8868309581
Atomization energy at 298.15 K (kcal/mol): -1501.709358152
Atomization enthalpy at 298.15 K (kcal/mol): -1510.006909659
Atomization free energy at 298.15 K (kcal/mol): -1394.555293803