Molecule SMILES: OC1C2C=CC(C#C)C12
Rotational constants A, B, C (GHz): 2.68056, 1.59406, 1.30548
Dipole moment mu (Debye): 1.6726
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1013.8114
Zero-point vibrational energy (Hartree): 0.135351
Internal energy at 0 K (Hartree): -384.639079
Internal energy at 298.15 K (Hartree): -384.630896
Enthalpy at 298.15 K (Hartree): -384.629952
Free energy at 298.15 K (Hartree): -384.671749
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1755.85803326
Atomization energy at 298.15 K (kcal/mol): -1765.833543833
Atomization enthalpy at 298.15 K (kcal/mol): -1775.316459841
Atomization free energy at 298.15 K (kcal/mol): -1640.4748158851