Molecule SMILES: O=C1CCC(CC#C)C1
Rotational constants A, B, C (GHz): 3.46295, 0.92832, 0.76354
Dipole moment mu (Debye): 2.7513
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1459.6864
Zero-point vibrational energy (Hartree): 0.158127
Internal energy at 0 K (Hartree): -385.896514
Internal energy at 298.15 K (Hartree): -385.887588
Enthalpy at 298.15 K (Hartree): -385.886644
Free energy at 298.15 K (Hartree): -385.930719
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1917.0581927611
Atomization energy at 298.15 K (kcal/mol): -1928.3445696351
Atomization enthalpy at 298.15 K (kcal/mol): -1939.013477653
Atomization free energy at 298.15 K (kcal/mol): -1789.267239929