Molecule SMILES: CC(CO)(C=O)C#N
Rotational constants A, B, C (GHz): 2.33643, 1.81835, 1.42198
Dipole moment mu (Debye): 1.6824
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 935.8477
Zero-point vibrational energy (Hartree): 0.116014
Internal energy at 0 K (Hartree): -399.814916
Internal energy at 298.15 K (Hartree): -399.805871
Enthalpy at 298.15 K (Hartree): -399.804926
Free energy at 298.15 K (Hartree): -399.848774
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1484.765360134
Atomization energy at 298.15 K (kcal/mol): -1492.420969934
Atomization enthalpy at 298.15 K (kcal/mol): -1500.7178939321
Atomization free energy at 298.15 K (kcal/mol): -1385.376092151