Molecule SMILES: O=C1C2C3C(C#C)C2C13
Rotational constants A, B, C (GHz): 5.80482, 1.06434, 1.00456
Dipole moment mu (Debye): 2.7767
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1144.322
Zero-point vibrational energy (Hartree): 0.111943
Internal energy at 0 K (Hartree): -383.395517
Internal energy at 298.15 K (Hartree): -383.388375
Enthalpy at 298.15 K (Hartree): -383.387431
Free energy at 298.15 K (Hartree): -383.427183
Heat capacity at 298.15 K (cal/mol K): 27.908
Atomization energy at 0 K (kcal/mol): -1603.363306116
Atomization energy at 298.15 K (kcal/mol): -1612.21494807
Atomization enthalpy at 298.15 K (kcal/mol): -1620.511872068
Atomization free energy at 298.15 K (kcal/mol): -1500.7210314771