Molecule SMILES: CC(=O)OC1CC1C#N
Rotational constants A, B, C (GHz): 2.49437, 1.23593, 1.02047
Dipole moment mu (Debye): 3.7659
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1212.0651
Zero-point vibrational energy (Hartree): 0.122281
Internal energy at 0 K (Hartree): -437.920751
Internal energy at 298.15 K (Hartree): -437.911588
Enthalpy at 298.15 K (Hartree): -437.910643
Free energy at 298.15 K (Hartree): -437.956214
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1647.3297242011
Atomization energy at 298.15 K (kcal/mol): -1655.800468192
Atomization enthalpy at 298.15 K (kcal/mol): -1664.689760686
Atomization free energy at 298.15 K (kcal/mol): -1539.820489758