Molecule SMILES: C#CC1OCCCCO1
Rotational constants A, B, C (GHz): 3.13416, 1.24564, 0.95552
Dipole moment mu (Debye): 2.458
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1240.7133
Zero-point vibrational energy (Hartree): 0.159115
Internal energy at 0 K (Hartree): -422.982771
Internal energy at 298.15 K (Hartree): -422.974183
Enthalpy at 298.15 K (Hartree): -422.973239
Free energy at 298.15 K (Hartree): -423.016077
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1834.5093838111
Atomization energy at 298.15 K (kcal/mol): -1846.007231218
Atomization enthalpy at 298.15 K (kcal/mol): -1856.676139236
Atomization free energy at 298.15 K (kcal/mol): -1705.898276716