Molecule SMILES: C#CCC1OCCCO1
Rotational constants A, B, C (GHz): 3.92619, 1.00708, 0.85055
Dipole moment mu (Debye): 2.1057
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1362.1394
Zero-point vibrational energy (Hartree): 0.159179
Internal energy at 0 K (Hartree): -422.999125
Internal energy at 298.15 K (Hartree): -422.99056
Enthalpy at 298.15 K (Hartree): -422.989616
Free energy at 298.15 K (Hartree): -423.032606
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1844.7716659971
Atomization energy at 298.15 K (kcal/mol): -1856.2839461111
Atomization enthalpy at 298.15 K (kcal/mol): -1866.9528541291
Atomization free energy at 298.15 K (kcal/mol): -1716.270372977