Molecule SMILES: C#CCC1C2C3OC2C13
Rotational constants A, B, C (GHz): 5.36741, 0.95647, 0.92373
Dipole moment mu (Debye): 1.5066
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1266.8072
Zero-point vibrational energy (Hartree): 0.134638
Internal energy at 0 K (Hartree): -384.553758
Internal energy at 298.15 K (Hartree): -384.546161
Enthalpy at 298.15 K (Hartree): -384.545217
Free energy at 298.15 K (Hartree): -384.586299
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1702.3183378711
Atomization energy at 298.15 K (kcal/mol): -1712.6615687181
Atomization enthalpy at 298.15 K (kcal/mol): -1722.144484726
Atomization free energy at 298.15 K (kcal/mol): -1586.8541718351