Molecule SMILES: CC(CO)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.22225, 1.17333, 1.03439
Dipole moment mu (Debye): 3.9764
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1266.1602
Zero-point vibrational energy (Hartree): 0.158156
Internal energy at 0 K (Hartree): -419.187163
Internal energy at 298.15 K (Hartree): -419.177289
Enthalpy at 298.15 K (Hartree): -419.176345
Free energy at 298.15 K (Hartree): -419.222039
Heat capacity at 298.15 K (cal/mol K): 35.667
Atomization energy at 0 K (kcal/mol): -1801.8920935001
Atomization energy at 298.15 K (kcal/mol): -1812.582336824
Atomization enthalpy at 298.15 K (kcal/mol): -1823.251244842
Atomization free energy at 298.15 K (kcal/mol): -1673.905985369