Molecule SMILES: OC1(C#C)C2CC1OC2
Rotational constants A, B, C (GHz): 2.59973, 1.80363, 1.35385
Dipole moment mu (Debye): 0.7512
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 971.5037
Zero-point vibrational energy (Hartree): 0.135475
Internal energy at 0 K (Hartree): -421.756999
Internal energy at 298.15 K (Hartree): -421.749223
Enthalpy at 298.15 K (Hartree): -421.748278
Free energy at 298.15 K (Hartree): -421.788769
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1693.1780417771
Atomization energy at 298.15 K (kcal/mol): -1703.4083210041
Atomization enthalpy at 298.15 K (kcal/mol): -1712.890609503
Atomization free energy at 298.15 K (kcal/mol): -1576.9740426301