Molecule SMILES: CC(CO)C(=O)C#N
Rotational constants A, B, C (GHz): 3.97423, 1.22733, 1.02778
Dipole moment mu (Debye): 3.7768
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1104.2885
Zero-point vibrational energy (Hartree): 0.116317
Internal energy at 0 K (Hartree): -399.814633
Internal energy at 298.15 K (Hartree): -399.805535
Enthalpy at 298.15 K (Hartree): -399.80459
Free energy at 298.15 K (Hartree): -399.848943
Heat capacity at 298.15 K (cal/mol K): 30.871
Atomization energy at 0 K (kcal/mol): -1484.5877750871
Atomization energy at 298.15 K (kcal/mol): -1492.21012691
Atomization enthalpy at 298.15 K (kcal/mol): -1500.5070509081
Atomization free energy at 298.15 K (kcal/mol): -1385.482141172