Molecule SMILES: C#CC1C2OCC12C#C
Rotational constants A, B, C (GHz): 2.86295, 1.32442, 1.08374
Dipole moment mu (Debye): 1.1567
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1119.3771
Zero-point vibrational energy (Hartree): 0.109974
Internal energy at 0 K (Hartree): -383.372013
Internal energy at 298.15 K (Hartree): -383.363763
Enthalpy at 298.15 K (Hartree): -383.362818
Free energy at 298.15 K (Hartree): -383.404721
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1588.61433458
Atomization energy at 298.15 K (kcal/mol): -1596.7706965621
Atomization enthalpy at 298.15 K (kcal/mol): -1605.066993051
Atomization free energy at 298.15 K (kcal/mol): -1486.625924319