Molecule SMILES: CC(C)OC(=O)C#N
Rotational constants A, B, C (GHz): 4.18879, 1.1899, 1.05175
Dipole moment mu (Debye): 4.5539
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.3125
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1129.4682
Zero-point vibrational energy (Hartree): 0.116566
Internal energy at 0 K (Hartree): -399.843389
Internal energy at 298.15 K (Hartree): -399.834633
Enthalpy at 298.15 K (Hartree): -399.833689
Free energy at 298.15 K (Hartree): -399.877235
Heat capacity at 298.15 K (cal/mol K): 30.127
Atomization energy at 0 K (kcal/mol): -1502.6324238911
Atomization energy at 298.15 K (kcal/mol): -1510.469383792
Atomization enthalpy at 298.15 K (kcal/mol): -1518.766935299
Atomization free energy at 298.15 K (kcal/mol): -1403.2356258