Molecule SMILES: O=CCC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.90125, 1.00992, 0.81208
Dipole moment mu (Debye): 3.5395
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1363.5946
Zero-point vibrational energy (Hartree): 0.121993
Internal energy at 0 K (Hartree): -437.875927
Internal energy at 298.15 K (Hartree): -437.866743
Enthalpy at 298.15 K (Hartree): -437.865799
Free energy at 298.15 K (Hartree): -437.911413
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1619.202260785
Atomization energy at 298.15 K (kcal/mol): -1627.6598270871
Atomization enthalpy at 298.15 K (kcal/mol): -1636.54974709
Atomization free energy at 298.15 K (kcal/mol): -1511.707459049