Molecule SMILES: C#CC1CCOCCO1
Rotational constants A, B, C (GHz): 3.16396, 1.20213, 0.93571
Dipole moment mu (Debye): 0.8773
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1252.126
Zero-point vibrational energy (Hartree): 0.159048
Internal energy at 0 K (Hartree): -422.977072
Internal energy at 298.15 K (Hartree): -422.968418
Enthalpy at 298.15 K (Hartree): -422.967474
Free energy at 298.15 K (Hartree): -423.010525
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1830.9332100201
Atomization energy at 298.15 K (kcal/mol): -1842.389641833
Atomization enthalpy at 298.15 K (kcal/mol): -1853.058549851
Atomization free energy at 298.15 K (kcal/mol): -1702.414346748