Molecule SMILES: C#CC12CC1OCC=C2
Rotational constants A, B, C (GHz): 3.10741, 1.40674, 1.18294
Dipole moment mu (Debye): 0.7549
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1076.035
Zero-point vibrational energy (Hartree): 0.135592
Internal energy at 0 K (Hartree): -384.638469
Internal energy at 298.15 K (Hartree): -384.630576
Enthalpy at 298.15 K (Hartree): -384.629632
Free energy at 298.15 K (Hartree): -384.670651
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1755.47525277
Atomization energy at 298.15 K (kcal/mol): -1765.6327409531
Atomization enthalpy at 298.15 K (kcal/mol): -1775.115656961
Atomization free energy at 298.15 K (kcal/mol): -1639.7858110031