Molecule SMILES: CC(C)C(O)C(=O)C#N
Rotational constants A, B, C (GHz): 2.21803, 1.2928, 0.9143
Dipole moment mu (Debye): 2.3306
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2869
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1287.3188
Zero-point vibrational energy (Hartree): 0.144353
Internal energy at 0 K (Hartree): -439.106391
Internal energy at 298.15 K (Hartree): -439.096171
Enthalpy at 298.15 K (Hartree): -439.095227
Free energy at 298.15 K (Hartree): -439.142194
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -1763.477875047
Atomization energy at 298.15 K (kcal/mol): -1773.0624475131
Atomization enthalpy at 298.15 K (kcal/mol): -1783.1383595261
Atomization free energy at 298.15 K (kcal/mol): -1642.811031892