Molecule SMILES: O=C1CC(CC#C)C=C1
Rotational constants A, B, C (GHz): 5.22674, 0.86725, 0.77608
Dipole moment mu (Debye): 3.0753
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1413.5831
Zero-point vibrational energy (Hartree): 0.135184
Internal energy at 0 K (Hartree): -384.694342
Internal energy at 298.15 K (Hartree): -384.685869
Enthalpy at 298.15 K (Hartree): -384.684925
Free energy at 298.15 K (Hartree): -384.728203
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1790.5360631271
Atomization energy at 298.15 K (kcal/mol): -1800.3295960901
Atomization enthalpy at 298.15 K (kcal/mol): -1809.812512098
Atomization free energy at 298.15 K (kcal/mol): -1675.9002089711