Molecule SMILES: C#CC1OCC11COC1
Rotational constants A, B, C (GHz): 2.51911, 1.44697, 1.08197
Dipole moment mu (Debye): 0.1308
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1125.4213
Zero-point vibrational energy (Hartree): 0.13446
Internal energy at 0 K (Hartree): -421.737415
Internal energy at 298.15 K (Hartree): -421.729002
Enthalpy at 298.15 K (Hartree): -421.728058
Free energy at 298.15 K (Hartree): -421.771321
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1680.8889055211
Atomization energy at 298.15 K (kcal/mol): -1690.719461515
Atomization enthalpy at 298.15 K (kcal/mol): -1700.202377523
Atomization free energy at 298.15 K (kcal/mol): -1566.025265598