Molecule SMILES: CC(C)(C#N)C(=O)OC
Rotational constants A, B, C (GHz): 2.71686, 1.18932, 1.01557
Dipole moment mu (Debye): 5.5275
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1243.6054
Zero-point vibrational energy (Hartree): 0.144676
Internal energy at 0 K (Hartree): -439.135337
Internal energy at 298.15 K (Hartree): -439.12493
Enthalpy at 298.15 K (Hartree): -439.123986
Free energy at 298.15 K (Hartree): -439.171271
Heat capacity at 298.15 K (cal/mol K): 36.047
Atomization energy at 0 K (kcal/mol): -1781.6417505611
Atomization energy at 298.15 K (kcal/mol): -1791.108978844
Atomization enthalpy at 298.15 K (kcal/mol): -1801.184890857
Atomization free energy at 298.15 K (kcal/mol): -1661.057111085