Molecule SMILES: C#CC1CCCOCO1
Rotational constants A, B, C (GHz): 3.19465, 1.19103, 0.92755
Dipole moment mu (Debye): 1.9649
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1258.9197
Zero-point vibrational energy (Hartree): 0.159524
Internal energy at 0 K (Hartree): -422.984131
Internal energy at 298.15 K (Hartree): -422.975506
Enthalpy at 298.15 K (Hartree): -422.974562
Free energy at 298.15 K (Hartree): -423.017913
Heat capacity at 298.15 K (cal/mol K): 32.494
Atomization energy at 0 K (kcal/mol): -1835.3627960511
Atomization energy at 298.15 K (kcal/mol): -1846.8374256251
Atomization enthalpy at 298.15 K (kcal/mol): -1857.506333643
Atomization free energy at 298.15 K (kcal/mol): -1707.0503832401