Molecule SMILES: CCC1(CN1C=O)C#C
Rotational constants A, B, C (GHz): 2.27599, 1.25245, 1.04765
Dipole moment mu (Debye): 3.3294
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1239.8945
Zero-point vibrational energy (Hartree): 0.144582
Internal energy at 0 K (Hartree): -401.91254
Internal energy at 298.15 K (Hartree): -401.902855
Enthalpy at 298.15 K (Hartree): -401.901911
Free energy at 298.15 K (Hartree): -401.947284
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1778.510480651
Atomization energy at 298.15 K (kcal/mol): -1788.431397941
Atomization enthalpy at 298.15 K (kcal/mol): -1798.507309954
Atomization free energy at 298.15 K (kcal/mol): -1657.4351291371