Molecule SMILES: C1COCCOCC#C1
Rotational constants A, B, C (GHz): 2.37589, 1.65567, 1.06779
Dipole moment mu (Debye): 2.0707
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1134.616
Zero-point vibrational energy (Hartree): 0.160288
Internal energy at 0 K (Hartree): -422.970117
Internal energy at 298.15 K (Hartree): -422.961768
Enthalpy at 298.15 K (Hartree): -422.960824
Free energy at 298.15 K (Hartree): -423.002766
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1826.5688849251
Atomization energy at 298.15 K (kcal/mol): -1838.216706983
Atomization enthalpy at 298.15 K (kcal/mol): -1848.885615001
Atomization free energy at 298.15 K (kcal/mol): -1697.545504417