Molecule SMILES: CC(=O)C(C)(C=O)C#N
Rotational constants A, B, C (GHz): 1.86382, 1.4511, 1.37731
Dipole moment mu (Debye): 2.5968
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1087.6142
Zero-point vibrational energy (Hartree): 0.119585
Internal energy at 0 K (Hartree): -437.924487
Internal energy at 298.15 K (Hartree): -437.914323
Enthalpy at 298.15 K (Hartree): -437.913379
Free energy at 298.15 K (Hartree): -437.960501
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -1649.6740978251
Atomization energy at 298.15 K (kcal/mol): -1657.5167053071
Atomization enthalpy at 298.15 K (kcal/mol): -1666.40662531
Atomization free energy at 298.15 K (kcal/mol): -1542.5106208411