Molecule SMILES: O=C1CCC(CN1)C#C
Rotational constants A, B, C (GHz): 4.54966, 0.97806, 0.83345
Dipole moment mu (Debye): 3.2335
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1333.9692
Zero-point vibrational energy (Hartree): 0.148913
Internal energy at 0 K (Hartree): -401.965763
Internal energy at 298.15 K (Hartree): -401.957269
Enthalpy at 298.15 K (Hartree): -401.956325
Free energy at 298.15 K (Hartree): -401.999059
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1811.908392158
Atomization energy at 298.15 K (kcal/mol): -1822.576672667
Atomization enthalpy at 298.15 K (kcal/mol): -1832.65258468
Atomization free energy at 298.15 K (kcal/mol): -1689.9244076121