Molecule SMILES: CC(=O)C1(CCC1)C#C
Rotational constants A, B, C (GHz): 1.91758, 1.74994, 1.15249
Dipole moment mu (Debye): 2.1171
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1143.3832
Zero-point vibrational energy (Hartree): 0.156452
Internal energy at 0 K (Hartree): -385.868411
Internal energy at 298.15 K (Hartree): -385.858818
Enthalpy at 298.15 K (Hartree): -385.857874
Free energy at 298.15 K (Hartree): -385.903047
Heat capacity at 298.15 K (cal/mol K): 35.419
Atomization energy at 0 K (kcal/mol): -1899.423307334
Atomization energy at 298.15 K (kcal/mol): -1910.291135705
Atomization enthalpy at 298.15 K (kcal/mol): -1920.960043723
Atomization free energy at 298.15 K (kcal/mol): -1771.902810881