Molecule SMILES: CC(=O)CC(C)(O)C#N
Rotational constants A, B, C (GHz): 2.34831, 1.18521, 1.07781
Dipole moment mu (Debye): 5.1652
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1244.8105
Zero-point vibrational energy (Hartree): 0.143919
Internal energy at 0 K (Hartree): -439.126212
Internal energy at 298.15 K (Hartree): -439.116104
Enthalpy at 298.15 K (Hartree): -439.115159
Free energy at 298.15 K (Hartree): -439.161665
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -1775.9157309361
Atomization energy at 298.15 K (kcal/mol): -1785.5705844101
Atomization enthalpy at 298.15 K (kcal/mol): -1795.645868914
Atomization free energy at 298.15 K (kcal/mol): -1655.0292596311