Molecule SMILES: CC1=C(C(=O)CC1)C#C
Rotational constants A, B, C (GHz): 2.02536, 1.76827, 0.96074
Dipole moment mu (Debye): 4.0427
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1196.7767
Zero-point vibrational energy (Hartree): 0.134194
Internal energy at 0 K (Hartree): -384.713681
Internal energy at 298.15 K (Hartree): -384.704718
Enthalpy at 298.15 K (Hartree): -384.703774
Free energy at 298.15 K (Hartree): -384.747563
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1802.6714596781
Atomization energy at 298.15 K (kcal/mol): -1812.1575132311
Atomization enthalpy at 298.15 K (kcal/mol): -1821.640429239
Atomization free energy at 298.15 K (kcal/mol): -1688.0487832111