Molecule SMILES: CC(=O)OC(C)(C)C#N
Rotational constants A, B, C (GHz): 2.77364, 1.12955, 0.98074
Dipole moment mu (Debye): 2.3716
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1272.0945
Zero-point vibrational energy (Hartree): 0.143659
Internal energy at 0 K (Hartree): -439.141672
Internal energy at 298.15 K (Hartree): -439.131336
Enthalpy at 298.15 K (Hartree): -439.130392
Free energy at 298.15 K (Hartree): -439.177216
Heat capacity at 298.15 K (cal/mol K): 36.381
Atomization energy at 0 K (kcal/mol): -1785.6170200761
Atomization energy at 298.15 K (kcal/mol): -1795.128801498
Atomization enthalpy at 298.15 K (kcal/mol): -1805.204713511
Atomization free energy at 298.15 K (kcal/mol): -1664.78765209